GENERAL INFO
Title:
000056269
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36585
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:
-671.807727559
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0366
-2.5614
-0.0118
2.5617
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.8683
-93.6101
-84.4187
-10.8817
-0.4962
0.8176
JOB
|
Energies
Energy
Value
Units
SCF Done:
-671.807707900
Eh
Zero-point correction
0.267891
Eh
Thermal correction to Energy
0.284101
Eh
Thermal correction to Enthalpy
0.285045
Eh
Thermal correction to Gibbs Free Energy
0.220644
Eh
Sum of electronic and zero-point Energies
-671.539817
Eh
Sum of electronic and thermal Energies
-671.523607
Eh
Sum of electronic and thermal Enthalpies
-671.522663
Eh
Sum of electronic and thermal Free Energies
-671.587064
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7237
22.5036
42.0858
54.4806
78.8154
91.8254
109.2814
123.4548
134.4264
153.1846
194.4194
229.2337
241.7595
330.9754
340.9291
361.7828
383.1764
402.9950
496.2052
531.1615
587.4576
593.4203
617.6767
692.3351
705.2134
758.0532
764.3864
792.9718
809.1740
849.5539
855.9379
916.2764
932.9057
974.9045
989.9395
993.3666
1023.1360
1025.1422
1033.7791
1042.4852
1059.5892
1085.2443
1098.8750
1101.3507
1143.4263
1148.9407
1166.9777
1171.8951
1186.6232
1217.8254
1250.9097
1257.0615
1263.5917
1276.7823
1326.8397
1333.2884
1356.8262
1382.8674
1394.3404
1420.3329
1436.4478
1440.6968
1471.8808
1473.2891
1477.3572
1479.6974
1484.0029
1486.5859
1492.9336
1500.9670
1593.6199
1614.6235
1647.2028
2960.6409
2967.2361
2977.4968
2994.1438
3003.2514
3027.2095
3029.2889
3036.4141
3047.7295
3076.7820
3113.4152
3114.8048
3121.8940
3131.0742
3142.8221
3146.0374
3161.7667
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0601
2.5481
0.2583
2.5619
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.6940
-93.6504
-84.6892
-10.1934
-0.5928
-1.7497
Report data
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