GENERAL INFO
Title:
000065916
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39774
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 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:
-916.422406788
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.1592
0.7754
2.2686
6.6093
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.2900
-114.0429
-120.7783
11.8023
6.9328
4.4044
JOB
|
Energies
Energy
Value
Units
SCF Done:
-916.422339422
Eh
Zero-point correction
0.307234
Eh
Thermal correction to Energy
0.326549
Eh
Thermal correction to Enthalpy
0.327493
Eh
Thermal correction to Gibbs Free Energy
0.257329
Eh
Sum of electronic and zero-point Energies
-916.115106
Eh
Sum of electronic and thermal Energies
-916.095791
Eh
Sum of electronic and thermal Enthalpies
-916.094847
Eh
Sum of electronic and thermal Free Energies
-916.165010
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1702
36.4072
47.3446
51.2720
70.0485
81.0447
90.0770
110.9042
142.2459
144.2011
199.2073
221.8702
227.3833
237.7283
262.2916
271.5736
288.4307
314.5973
337.1195
370.2602
374.0945
401.0964
420.4339
472.6373
487.2449
498.3282
548.3566
566.5204
607.8894
645.4346
664.8369
712.6362
732.5448
745.3998
764.2778
769.3325
801.3553
819.5709
853.0614
870.5347
872.9318
873.7984
888.6557
931.7373
957.0921
967.9779
981.7961
1004.9075
1025.3784
1035.3255
1041.4205
1072.1379
1086.3559
1097.2024
1118.4623
1121.4511
1141.0920
1154.4530
1162.5087
1181.8369
1203.5382
1226.0814
1238.7683
1252.3462
1277.3261
1281.5778
1306.8747
1335.6435
1356.0776
1365.6938
1388.9066
1392.6093
1400.2013
1402.3075
1440.8567
1452.1115
1460.5066
1462.7737
1463.6958
1467.3303
1472.9572
1479.0832
1487.5759
1493.9596
1508.7845
1550.3833
1560.7680
1586.8857
1619.8372
1643.6558
2936.3296
2946.8833
2973.6651
2983.1056
2990.1270
3008.5463
3016.4836
3039.2922
3067.3548
3074.0217
3076.6849
3123.6973
3137.8078
3148.6000
3152.9944
3168.2216
3179.4495
3267.2931
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2205
-0.5343
2.1683
6.6093
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.4697
-114.9970
-120.6987
10.6105
-7.2314
-3.6086
Report data
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