GENERAL INFO
Title:
000031037
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/20478
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 25 N 1 O 1
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:
-791.698046029
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3692
-1.6533
0.7738
1.8624
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.1405
-112.6601
-116.4316
5.5919
-2.6554
-2.3789
JOB
|
Energies
Energy
Value
Units
SCF Done:
-791.698051344
Eh
Zero-point correction
0.383591
Eh
Thermal correction to Energy
0.402226
Eh
Thermal correction to Enthalpy
0.403170
Eh
Thermal correction to Gibbs Free Energy
0.338488
Eh
Sum of electronic and zero-point Energies
-791.314461
Eh
Sum of electronic and thermal Energies
-791.295825
Eh
Sum of electronic and thermal Enthalpies
-791.294881
Eh
Sum of electronic and thermal Free Energies
-791.359563
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.1633
46.6526
84.0612
103.9004
110.7075
129.5741
164.0056
181.3996
213.9655
216.8853
222.4516
232.2443
251.7731
263.1141
297.7132
309.9112
328.0114
329.2238
338.6914
347.3659
380.8843
407.5271
419.1340
434.3704
469.3935
476.4738
500.2805
516.5916
571.2535
617.2729
633.8974
678.3374
689.4754
697.0336
729.7189
759.4364
769.1394
791.5923
794.3105
824.7072
873.5156
881.1501
903.9819
921.3259
933.9320
944.4236
949.5151
968.7469
988.2368
1026.2214
1040.5041
1048.0438
1061.1234
1062.8394
1075.2967
1092.9227
1107.8009
1114.4069
1118.7964
1138.4635
1139.6514
1148.5840
1157.5193
1186.2631
1195.9883
1204.0356
1210.9131
1227.7774
1233.0909
1257.9038
1266.2158
1269.8052
1276.6889
1286.8756
1307.5366
1317.7858
1332.9802
1334.9069
1342.1974
1352.6296
1362.5668
1376.2775
1381.0832
1388.2754
1396.2831
1431.1777
1435.5767
1448.6733
1453.5272
1462.6879
1466.0778
1474.7710
1481.2967
1482.7409
1484.4669
1486.5135
1490.3461
1495.3069
1501.0605
1585.8800
1627.4277
2850.0633
2867.0579
2951.5771
2966.2240
2969.6395
2979.7542
2981.5356
2987.7720
2994.3893
2995.2479
3001.7833
3003.1889
3004.6266
3023.2839
3040.6615
3043.4187
3062.9484
3065.9662
3071.4015
3072.9613
3079.6762
3105.4640
3129.3789
3161.2827
3583.3281
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3463
-1.6138
-0.8619
1.8620
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.2344
-112.8284
-116.0476
-5.5497
-3.1609
2.6996
Report data
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