GENERAL INFO
Title:
000288469
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/184136
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C15H17NO2
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:
-785.981540491
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5709
1.2682
-0.0002
4.7436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.3423
-109.1439
-101.3876
7.3079
0.0046
-0.0059
JOB
|
Energies
Energy
Value
Units
SCF Done:
-785.981540835
Eh
Zero-point correction
0.281957
Eh
Thermal correction to Energy
0.298342
Eh
Thermal correction to Enthalpy
0.299286
Eh
Thermal correction to Gibbs Free Energy
0.237375
Eh
Sum of electronic and zero-point Energies
-785.699584
Eh
Sum of electronic and thermal Energies
-785.683199
Eh
Sum of electronic and thermal Enthalpies
-785.682255
Eh
Sum of electronic and thermal Free Energies
-785.744166
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-116.3060
-55.7155
-30.8898
33.8437
47.5764
72.6437
94.2186
108.4359
118.7525
122.7589
156.6544
168.8938
193.5118
219.3508
260.0343
293.6180
301.3606
318.0021
331.2965
389.8846
410.7677
421.4246
422.2332
497.0069
568.1200
584.1576
615.1393
621.1275
647.8718
663.1026
702.4852
726.3065
738.4743
785.3492
796.8926
834.8386
838.2235
849.5449
917.0837
957.3535
973.9296
977.5584
986.5904
992.7478
1017.3534
1026.5153
1035.0470
1046.0868
1047.2544
1047.6334
1112.3307
1114.3676
1142.4292
1154.6767
1182.5769
1204.1331
1219.3450
1244.1381
1299.3524
1328.4123
1363.9638
1372.5200
1397.2530
1402.7374
1404.5994
1405.8094
1409.1186
1430.8384
1449.4395
1450.6426
1461.9806
1466.1874
1469.6333
1469.8190
1473.1352
1477.8951
1509.2924
1536.7242
1583.7359
1583.8382
1618.2332
1624.9965
2971.1893
2978.5052
2991.0228
2996.0073
3040.5698
3060.4136
3068.2602
3088.8321
3093.0727
3096.6420
3097.0399
3126.6081
3128.4824
3137.2084
3153.3254
3158.3050
3235.9642
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5764
1.2484
0.0004
4.7436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.8042
-109.0522
-101.3876
7.2648
0.0070
-0.0088
Report data
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