GENERAL INFO
Title:
000115587
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89956
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 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:
-841.549216495
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6790
0.2593
-0.0360
1.6993
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.8318
-104.9401
-117.6267
-0.1135
-0.0221
-2.7127
JOB
|
Energies
Energy
Value
Units
SCF Done:
-841.549209131
Eh
Zero-point correction
0.317727
Eh
Thermal correction to Energy
0.336181
Eh
Thermal correction to Enthalpy
0.337125
Eh
Thermal correction to Gibbs Free Energy
0.271646
Eh
Sum of electronic and zero-point Energies
-841.231483
Eh
Sum of electronic and thermal Energies
-841.213028
Eh
Sum of electronic and thermal Enthalpies
-841.212084
Eh
Sum of electronic and thermal Free Energies
-841.277563
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6151
44.4901
72.6818
103.8151
127.3231
141.0568
154.3466
165.8886
182.7620
186.4142
195.6420
214.6002
222.7269
230.2325
242.0974
251.0854
271.7051
349.0217
355.4779
384.7968
396.9182
415.7624
431.9960
466.5015
483.3174
502.1927
529.2711
584.5030
611.9884
647.4586
662.9613
675.1054
697.3732
719.8676
760.5447
766.2079
788.0138
865.7066
892.0708
904.8258
914.3515
932.3578
940.0579
953.1353
976.4427
987.4829
996.4343
1022.0910
1038.9062
1068.8493
1090.1255
1108.6744
1112.3870
1140.8139
1156.3424
1166.6198
1179.0830
1193.3954
1222.7993
1265.9430
1275.5499
1290.9600
1297.8384
1301.3624
1316.2601
1336.9087
1343.4268
1351.5923
1356.6591
1373.2039
1374.7545
1379.4135
1380.6801
1391.6056
1393.6809
1398.0345
1462.2876
1467.6789
1473.1730
1474.2996
1474.4450
1481.7808
1484.7452
1486.5464
1488.9018
1606.2682
1641.0682
1677.9587
2950.4593
2969.0408
2974.2043
2975.3683
2975.5099
2991.5950
2995.2475
3004.8007
3009.7727
3060.4924
3062.1223
3065.1810
3067.0854
3068.3209
3068.8115
3072.9138
3074.5109
3078.7084
3516.8281
3521.1469
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6448
-0.1166
0.4125
1.6998
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.9481
-117.8644
-104.8617
0.2669
-1.4475
-2.0653
Report data
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