GENERAL INFO
Title:
G32_P109_OOH-105
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193411
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 18 N 2 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.12938299
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
31.8660
-17.3864
-1.7496
36.3426
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-255.4449
-193.4532
-291.1689
1.5506
14.9999
1.3669
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.12938299
Eh
Zero-point correction
0.507744
Eh
Thermal correction to Energy
0.537814
Eh
Thermal correction to Enthalpy
0.538758
Eh
Thermal correction to Gibbs Free Energy
0.450457
Eh
Sum of electronic and zero-point Energies
-2022.621639
Eh
Sum of electronic and thermal Energies
-2022.591569
Eh
Sum of electronic and thermal Enthalpies
-2022.590625
Eh
Sum of electronic and thermal Free Energies
-2022.678926
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0120
35.5567
57.1664
58.7535
66.2476
85.9986
100.9303
118.1683
142.7020
164.4201
168.9070
190.3710
197.5465
212.6785
229.2330
243.5087
246.3775
251.6509
254.0075
260.5907
279.1473
286.4526
296.4261
317.8187
336.5974
342.7640
345.9723
350.8425
363.9396
377.3018
384.1606
389.1877
398.2538
416.4502
427.8093
443.7260
457.1584
475.5437
481.3857
489.8970
515.2885
528.0974
543.8642
549.9984
551.0011
554.6846
556.6023
559.1147
568.5095
572.5356
574.3650
579.7331
582.0317
597.2709
608.5855
616.3461
623.4454
625.5337
627.2754
635.9974
641.4305
648.5170
664.9855
670.1058
680.9712
687.5003
691.3152
703.1735
710.7459
713.1306
718.0446
728.3121
747.5471
753.8281
767.0262
775.7250
777.0642
783.8014
796.3988
799.7653
802.3274
809.4101
813.5831
818.8182
831.9009
842.4842
847.5475
856.1212
860.9723
864.7311
868.4363
892.5137
892.8879
907.7618
909.6577
915.5868
924.6561
938.9515
941.7973
962.7285
973.7805
985.6097
988.2734
1005.6277
1012.7958
1013.8354
1015.7442
1041.7440
1065.3808
1092.0563
1100.7406
1121.9676
1124.8457
1146.6974
1165.0317
1175.9144
1178.6796
1182.4183
1191.8463
1212.7897
1218.3950
1223.8426
1227.0037
1236.7826
1251.0729
1257.7442
1264.5388
1273.2137
1294.5856
1303.9614
1312.0449
1321.7393
1327.7612
1333.6186
1339.1375
1351.5928
1362.2512
1375.5552
1389.9591
1394.7595
1397.6545
1400.8445
1409.7354
1414.6845
1419.7346
1421.1440
1441.2462
1446.8993
1449.7946
1456.2843
1463.6432
1466.7140
1472.9034
1475.8038
1479.8941
1492.5562
1495.2421
1512.6191
1524.1674
1528.8525
1544.9905
1558.8977
1566.7449
1570.9019
1579.9843
1590.8771
1607.7163
1621.1351
1632.7827
1638.8762
1650.1466
1654.6842
1668.9058
1676.2283
1688.8788
1694.5817
1708.0863
1717.1576
1721.1497
1742.5548
3058.5819
3203.5435
3219.5832
3219.9501
3220.5539
3222.4499
3224.7919
3231.5686
3235.0756
3238.7026
3239.2491
3241.9274
3252.8518
3263.8671
3268.2665
3278.5456
3294.9934
3794.0018
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
31.8660
-17.3863
-1.7496
36.3426
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-255.4449
-193.4530
-291.1689
1.5504
14.9999
1.3669
Report data
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