GENERAL INFO
Title:
000068664
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/43361
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 20 N 2 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1032.70931807
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1196
-2.7896
-1.7859
3.3145
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.2302
-142.6601
-139.6548
7.9066
4.8180
-4.2370
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1032.70924030
Eh
Zero-point correction
0.356091
Eh
Thermal correction to Energy
0.376145
Eh
Thermal correction to Enthalpy
0.377089
Eh
Thermal correction to Gibbs Free Energy
0.303452
Eh
Sum of electronic and zero-point Energies
-1032.353150
Eh
Sum of electronic and thermal Energies
-1032.333096
Eh
Sum of electronic and thermal Enthalpies
-1032.332151
Eh
Sum of electronic and thermal Free Energies
-1032.405788
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3126
14.4397
26.8319
32.9101
52.4249
65.6587
88.4440
113.0842
162.5413
171.5556
206.1852
246.0233
253.0648
277.0799
296.0131
300.0671
313.8851
334.2097
377.7917
401.2494
406.2444
427.2417
438.1846
458.7423
478.1318
530.2431
560.5381
561.4260
574.2382
597.4153
606.1396
608.7685
618.3202
650.8858
704.7328
712.7847
738.6636
749.6409
755.6423
768.0042
779.3057
808.3211
836.0586
840.4666
854.9931
860.5064
876.1779
886.8156
902.4258
913.0983
940.9502
942.8786
981.3045
982.9746
989.8112
995.1694
996.5869
1004.3740
1006.7822
1014.7910
1025.9735
1051.2735
1072.7579
1081.9494
1100.6148
1117.8386
1135.4447
1140.3523
1155.5490
1161.6282
1169.8531
1179.7740
1180.9558
1195.9928
1203.3323
1211.2251
1243.6952
1252.4777
1258.8784
1281.5121
1291.8500
1311.5128
1313.7537
1336.5698
1341.3940
1357.5076
1361.7674
1376.9540
1393.3035
1408.3520
1424.5869
1433.1404
1440.0656
1452.0021
1454.8090
1462.8059
1466.0429
1468.6130
1472.0297
1483.2589
1530.8334
1564.1672
1594.5384
1595.4646
1614.5580
1622.1179
2847.1380
2856.4503
2870.6458
2985.5274
2987.1909
2992.4201
3027.6183
3051.6562
3100.1340
3113.1397
3122.9954
3135.7221
3135.9977
3139.9039
3146.6324
3149.2344
3161.6844
3164.3675
3176.5520
3244.0614
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1845
-3.2463
0.6448
3.3149
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.8527
-145.7493
-137.1405
-8.7133
1.7431
2.0537
Report data
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