GENERAL INFO
Title:
000124582
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90704
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 N 1 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:
-671.751015230
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8585
-0.3454
-0.9059
2.0962
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.9968
-77.5144
-93.5869
3.7944
-5.0812
-0.0435
JOB
|
Energies
Energy
Value
Units
SCF Done:
-671.751010174
Eh
Zero-point correction
0.270714
Eh
Thermal correction to Energy
0.284771
Eh
Thermal correction to Enthalpy
0.285715
Eh
Thermal correction to Gibbs Free Energy
0.227348
Eh
Sum of electronic and zero-point Energies
-671.480296
Eh
Sum of electronic and thermal Energies
-671.466239
Eh
Sum of electronic and thermal Enthalpies
-671.465295
Eh
Sum of electronic and thermal Free Energies
-671.523662
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8193
31.1547
44.6050
66.7728
121.1599
134.4056
176.9527
218.7806
250.1718
257.8638
316.4388
339.4566
399.4625
402.8883
445.6594
461.4215
477.1967
512.5053
589.8237
608.8995
618.0566
701.3400
708.3444
747.5118
803.0727
817.5432
853.5340
860.1246
895.2937
897.8688
915.1261
951.1471
971.7657
976.2508
989.7128
992.9795
1000.5600
1024.3714
1033.2170
1047.9817
1067.4586
1087.1274
1095.4974
1107.1773
1112.9961
1172.0321
1172.8864
1185.2586
1188.9318
1195.8821
1208.7609
1224.6195
1245.2046
1273.8164
1281.0370
1313.6692
1322.3803
1339.5589
1345.8131
1368.3068
1376.9606
1384.2204
1403.7116
1437.6750
1440.2672
1441.8645
1448.8740
1458.7431
1461.9353
1479.8635
1486.5305
1596.2444
1617.5159
2880.7627
2887.0884
2910.7238
2925.7613
2944.2019
2959.1118
2967.3345
2983.4532
3034.2909
3072.7088
3084.4060
3117.8263
3126.0927
3138.9848
3150.8670
3164.5764
3459.4844
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8400
-0.2827
0.9637
2.0963
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.7897
-77.7400
-93.8599
-4.3779
-4.8769
-0.4421
Report data
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