GENERAL INFO
Title:
G32_P109_charge1_mult1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193450
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 17 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:
1 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:
-1872.10829688
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.1917
-7.1627
0.0003
17.7052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.5512
-144.5804
-272.9311
16.7324
-0.0047
-0.0025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1872.10829688
Eh
Zero-point correction
0.492290
Eh
Thermal correction to Energy
0.519177
Eh
Thermal correction to Enthalpy
0.520121
Eh
Thermal correction to Gibbs Free Energy
0.438665
Eh
Sum of electronic and zero-point Energies
-1871.616007
Eh
Sum of electronic and thermal Energies
-1871.589120
Eh
Sum of electronic and thermal Enthalpies
-1871.588176
Eh
Sum of electronic and thermal Free Energies
-1871.669632
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.5405
45.8322
57.7794
66.3930
92.9253
105.5583
137.0335
159.3112
169.8392
184.4126
212.6105
233.9508
242.3706
252.0214
252.4910
261.2431
278.4423
283.7302
302.0158
315.4329
326.8800
343.2052
347.2270
352.3622
370.5957
382.0284
388.2567
400.1941
401.6612
426.4603
450.8376
470.3022
473.9920
477.4048
489.3302
499.8728
515.9711
537.3057
540.9681
551.8214
555.8367
558.3293
567.5589
569.3942
579.1471
581.7477
585.5997
590.0721
607.8030
618.7990
621.5474
623.9387
630.6109
637.1026
637.1309
640.2604
651.2650
652.8575
675.1571
694.2235
695.7984
701.3716
707.3021
716.9890
729.8869
747.6815
750.5955
757.9777
759.2918
772.8465
774.7595
785.0078
796.3789
802.7621
808.4159
812.1055
818.9924
822.9667
839.0093
846.4568
860.8118
862.6752
872.2570
876.1985
892.3727
897.3869
909.1496
925.3364
929.2322
932.8268
948.6005
950.8398
972.5412
980.8653
982.0518
991.7363
994.7019
1002.4386
1017.2479
1018.8791
1038.9741
1050.9287
1072.1766
1105.9883
1118.4291
1135.9119
1146.6999
1162.6215
1177.3498
1182.4429
1185.2934
1200.8503
1208.3689
1215.8366
1227.8288
1237.9101
1246.3393
1253.3488
1254.2576
1267.7989
1271.7493
1298.5140
1308.7592
1327.7312
1331.6464
1340.7204
1345.6283
1353.7318
1359.3648
1377.5278
1383.0273
1395.7866
1404.9538
1407.6789
1414.3800
1424.2991
1429.0931
1436.1253
1442.9892
1448.0769
1455.9612
1463.9529
1466.8848
1471.4994
1481.3815
1490.0548
1491.3546
1499.0807
1511.8479
1524.3028
1530.8498
1537.0249
1549.5331
1555.4086
1570.0393
1582.1391
1589.4773
1609.4734
1618.2473
1632.4497
1643.3609
1652.3068
1657.4712
1659.0606
1675.0082
1680.0398
1691.4612
1699.2722
1706.7810
1717.3769
1720.2702
1726.3811
3221.3843
3228.0294
3229.5562
3229.6492
3231.7280
3237.6595
3239.2066
3240.2075
3245.6877
3246.3766
3257.1053
3258.1704
3265.8112
3268.5559
3285.8099
3287.2954
3296.3859
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.1917
-7.1627
0.0003
17.7052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.5512
-144.5804
-272.9311
16.7324
-0.0047
-0.0025
Report data
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