GENERAL INFO
Title:
000065892
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39805
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 16 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:
-915.194378860
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0840
1.7839
-1.4695
3.8539
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.9132
-106.8549
-114.9899
-19.7532
14.2449
3.8455
JOB
|
Energies
Energy
Value
Units
SCF Done:
-915.194377977
Eh
Zero-point correction
0.285297
Eh
Thermal correction to Energy
0.302958
Eh
Thermal correction to Enthalpy
0.303902
Eh
Thermal correction to Gibbs Free Energy
0.236562
Eh
Sum of electronic and zero-point Energies
-914.909081
Eh
Sum of electronic and thermal Energies
-914.891420
Eh
Sum of electronic and thermal Enthalpies
-914.890476
Eh
Sum of electronic and thermal Free Energies
-914.957816
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6480
25.5922
38.0442
48.2290
53.9845
81.7429
106.1171
119.1564
159.9389
167.9100
212.1187
227.6178
251.1577
310.5928
333.3551
349.9036
386.5240
422.4447
431.9994
452.6431
517.2638
551.2634
571.7956
591.9589
606.0305
618.4481
651.8310
661.3247
679.2702
687.2081
720.3514
728.0579
736.8453
772.7379
776.6547
820.8504
848.8254
849.5163
851.2443
866.7964
879.9477
891.8086
927.6237
945.0013
960.0873
968.4278
1009.5495
1023.0995
1024.2498
1042.6952
1056.8866
1066.4222
1080.9397
1088.4928
1108.5413
1145.5055
1154.7220
1167.7210
1185.6143
1187.5577
1221.9573
1229.4462
1230.6486
1240.1354
1260.7820
1267.4866
1269.4020
1292.2971
1314.8324
1332.4852
1335.4384
1355.8065
1368.8027
1377.8340
1388.9952
1432.1136
1434.2009
1454.1260
1461.8983
1466.2919
1468.4534
1480.9761
1486.6413
1597.5421
1615.4930
1661.3429
2960.6502
2992.8087
3010.5738
3017.8088
3031.8192
3038.8259
3052.2969
3075.1986
3094.8398
3143.7966
3151.7880
3168.9612
3223.4418
3228.9272
3263.4971
3507.3249
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1092
1.0226
-2.0349
3.8540
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.6376
-105.5185
-116.1745
-12.4531
20.8826
-0.4225
Report data
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