GENERAL INFO
Title:
P41_P710_charge0_mult1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193460
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 16 N 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:
-1871.67656751
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0004
-0.0008
-0.0000
0.0009
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-193.5685
-241.9469
-275.0894
-43.4702
0.0001
0.0002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1871.67656751
Eh
Zero-point correction
0.478702
Eh
Thermal correction to Energy
0.505388
Eh
Thermal correction to Enthalpy
0.506332
Eh
Thermal correction to Gibbs Free Energy
0.425513
Eh
Sum of electronic and zero-point Energies
-1871.197866
Eh
Sum of electronic and thermal Energies
-1871.171180
Eh
Sum of electronic and thermal Enthalpies
-1871.170236
Eh
Sum of electronic and thermal Free Energies
-1871.251055
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.6243
48.8042
63.3875
63.5810
95.9467
112.8167
135.4868
170.9144
171.7015
189.1071
210.6876
237.7428
251.0249
254.5490
255.5452
271.0961
280.8077
284.1766
305.9233
325.9695
326.8171
341.4100
348.9606
358.4199
373.4758
383.6175
390.8202
402.9329
405.5726
430.6342
453.3310
473.0853
475.5041
479.0901
491.4470
499.9578
515.9370
530.8997
549.3871
559.0048
563.3847
565.2231
575.1204
575.3787
579.6964
582.9967
586.2056
587.5982
601.9116
604.5767
617.9310
628.2652
634.2151
637.8160
645.0825
653.5625
655.6677
662.8317
669.8291
686.8650
690.4012
699.3498
704.8396
723.7044
732.3894
738.9097
740.7672
751.1765
757.5700
767.9089
768.7401
774.6048
787.4697
806.6107
812.3314
819.2656
821.5973
834.9682
835.3681
838.0105
848.5703
859.6230
873.2934
873.4920
894.0003
909.0502
909.2404
924.8838
932.8074
932.8484
939.5409
967.1771
978.1023
991.4533
991.5151
1011.4229
1011.4375
1017.4353
1017.5238
1037.8946
1046.9142
1067.9021
1099.1558
1108.5970
1117.4110
1117.7287
1143.1151
1170.3475
1172.7315
1179.3729
1183.7066
1200.1226
1200.8901
1224.6755
1224.9926
1235.6469
1237.8793
1261.7241
1265.8626
1275.9322
1289.1230
1305.5088
1321.5372
1332.4549
1338.0109
1343.7798
1345.9620
1367.6168
1370.6673
1382.1476
1384.3709
1409.0965
1413.2051
1414.3384
1423.7108
1429.1568
1438.6740
1438.7491
1455.0238
1458.8764
1459.8741
1466.7592
1470.7568
1478.0803
1495.7086
1507.6588
1515.0131
1529.2825
1537.4580
1541.2167
1552.9007
1556.5910
1566.1747
1585.1842
1589.2005
1603.0667
1617.1399
1628.5654
1640.7258
1641.6772
1655.4758
1661.6908
1664.9043
1680.6562
1690.9757
1692.5925
1695.8839
1700.8555
1720.8286
1722.0086
3226.2744
3226.2912
3227.6114
3227.6533
3233.7333
3233.8912
3235.8547
3235.9081
3240.4462
3240.5819
3243.8945
3243.9608
3257.7527
3257.8743
3268.3664
3268.4301
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0004
-0.0008
-0.0000
0.0009
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-193.5685
-241.9469
-275.0894
-43.4702
0.0001
0.0002
Report data
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