GENERAL INFO
Title:
000056387
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36518
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 21 N 1 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:
-825.438258377
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9234
-4.4434
1.0493
4.6580
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.0752
-107.6184
-110.0474
-6.3204
-4.5219
0.5314
JOB
|
Energies
Energy
Value
Units
SCF Done:
-825.438261131
Eh
Zero-point correction
0.326675
Eh
Thermal correction to Energy
0.346731
Eh
Thermal correction to Enthalpy
0.347676
Eh
Thermal correction to Gibbs Free Energy
0.274691
Eh
Sum of electronic and zero-point Energies
-825.111586
Eh
Sum of electronic and thermal Energies
-825.091530
Eh
Sum of electronic and thermal Enthalpies
-825.090586
Eh
Sum of electronic and thermal Free Energies
-825.163570
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7343
22.4493
33.8925
47.7391
55.3291
75.2963
90.0609
100.5224
118.9361
130.0253
155.3137
181.3842
186.2244
210.9241
237.4905
242.5455
249.7019
286.7831
307.3550
345.6796
363.8972
408.5230
417.3792
442.0632
455.2111
470.4738
506.8015
524.1840
620.7369
634.4543
659.7561
677.2915
755.6186
758.2148
799.6942
813.1830
814.7789
821.7945
835.8269
855.8354
900.9355
916.8905
921.3793
947.7448
959.0139
969.3607
990.9938
1000.1300
1032.9022
1058.3867
1075.5946
1091.2059
1097.8343
1114.9880
1119.8372
1135.0591
1146.7577
1165.1307
1172.9135
1182.4252
1202.9380
1230.1119
1248.8734
1260.8029
1263.5422
1298.0817
1302.1537
1333.9162
1337.8304
1363.8129
1372.3146
1381.1169
1388.1027
1390.7950
1401.3951
1429.2323
1451.2744
1460.9513
1466.7549
1470.1780
1475.5715
1476.1054
1478.6077
1486.0596
1488.7113
1496.9157
1499.0387
1570.8187
1616.3039
1620.6346
2846.3339
2884.4528
2960.4222
2973.9097
2982.7418
2998.5078
3003.2540
3020.1449
3044.6757
3066.2421
3077.1587
3082.5317
3085.8038
3091.8244
3096.0050
3107.8547
3153.1467
3156.6303
3173.3848
3178.6612
3420.5942
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9881
-4.3810
-1.2361
4.6581
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.8975
-108.8309
-110.1160
6.7874
-4.6930
-1.0737
Report data
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