GENERAL INFO
Title:
000058100
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35565
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 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:
-842.468051037
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4770
2.5328
-0.3817
4.3186
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1371
-106.9821
-119.9848
14.4720
-1.2700
0.0909
JOB
|
Energies
Energy
Value
Units
SCF Done:
-842.468054277
Eh
Zero-point correction
0.322437
Eh
Thermal correction to Energy
0.342692
Eh
Thermal correction to Enthalpy
0.343636
Eh
Thermal correction to Gibbs Free Energy
0.271098
Eh
Sum of electronic and zero-point Energies
-842.145617
Eh
Sum of electronic and thermal Energies
-842.125362
Eh
Sum of electronic and thermal Enthalpies
-842.124418
Eh
Sum of electronic and thermal Free Energies
-842.196956
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.2974
33.0305
41.0587
45.1574
55.9032
68.4003
74.0282
85.9175
93.9913
133.3677
153.4871
183.8227
206.2471
225.1866
237.1903
247.4220
259.4267
295.2071
328.7129
361.4903
367.6536
383.2009
405.1867
431.6199
507.0914
534.1722
547.5150
567.0760
583.8528
608.2609
613.5920
624.7725
642.4191
704.3852
714.0931
722.8862
766.2813
781.7633
830.2735
835.5925
853.1612
873.1459
910.2112
931.1375
932.2375
951.2607
960.6947
971.6428
980.5999
982.2290
988.3947
998.9830
1018.5030
1027.8147
1035.4920
1086.6815
1108.5758
1149.4999
1158.6096
1173.9661
1191.7239
1193.0807
1222.4103
1227.4059
1252.7884
1264.9565
1306.6349
1327.1755
1331.3855
1359.2547
1368.5528
1376.4665
1383.3593
1389.6434
1395.2372
1428.4716
1444.3857
1454.5550
1458.7626
1463.4529
1468.5944
1474.6917
1482.5315
1483.3809
1484.4963
1493.5870
1577.8413
1604.9881
1609.4038
1626.5899
1636.1056
2965.8840
2967.3517
2977.5516
2990.8477
2991.1777
3056.6314
3066.4051
3068.8909
3072.3109
3079.2129
3082.2617
3113.4454
3121.4289
3122.5605
3128.7518
3142.3869
3153.5559
3167.1314
3511.9510
3554.9232
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2110
-2.8177
-0.6335
4.3188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.5359
-109.8003
-119.6905
12.3273
5.2336
1.3656
Report data
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