GENERAL INFO
Title:
000110765
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88864
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 18 N 2 O 3
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:
-878.354504207
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9119
1.0994
-1.2764
2.5481
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.7596
-105.2552
-113.6188
-0.6239
0.7750
3.6362
JOB
|
Energies
Energy
Value
Units
SCF Done:
-878.354453823
Eh
Zero-point correction
0.300775
Eh
Thermal correction to Energy
0.319468
Eh
Thermal correction to Enthalpy
0.320412
Eh
Thermal correction to Gibbs Free Energy
0.252314
Eh
Sum of electronic and zero-point Energies
-878.053679
Eh
Sum of electronic and thermal Energies
-878.034986
Eh
Sum of electronic and thermal Enthalpies
-878.034042
Eh
Sum of electronic and thermal Free Energies
-878.102140
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0991
34.3778
48.8783
69.7664
92.7598
99.2172
102.5938
113.2984
146.7137
165.0161
187.3774
217.0292
221.8648
234.3104
267.1129
272.0815
296.9816
331.3714
352.3214
373.0128
413.7009
449.7514
496.5301
524.8580
543.8723
573.0696
582.3020
595.4903
604.7881
649.4332
676.9538
687.8910
711.8812
745.6809
765.3089
804.3369
828.9720
851.1127
863.5731
880.7790
887.0967
897.6068
925.3952
927.7848
956.7179
985.8425
997.1201
1025.3731
1058.2844
1084.6530
1114.8171
1115.5553
1120.0007
1124.3151
1126.3112
1141.8949
1145.8969
1163.1550
1176.7798
1201.3103
1206.8117
1215.8160
1239.4556
1269.4366
1279.1630
1307.7082
1317.9361
1330.9950
1361.2340
1387.7242
1402.6426
1429.4020
1437.8148
1443.3955
1455.0797
1460.3845
1464.6987
1470.7086
1476.2864
1483.5950
1484.9121
1491.2047
1504.0933
1515.6592
1603.7536
1628.6648
1686.7962
2948.1213
2976.1006
2978.7926
2983.3885
3008.5811
3020.0970
3035.7291
3055.8692
3072.0483
3080.0536
3081.9203
3091.0489
3092.3513
3112.3699
3145.6815
3167.9625
3174.7404
3577.2969
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8828
1.1508
1.2739
2.5480
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.8434
-104.8532
-113.7494
-0.2243
1.1474
-3.1866
Report data
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