GENERAL INFO
Title:
000058565
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35303
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 22 N 2 O 2
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:
-919.758288262
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2892
-0.3829
2.9784
3.0169
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.5497
-125.1666
-117.6481
7.9776
0.1788
3.1798
JOB
|
Energies
Energy
Value
Units
SCF Done:
-919.758284019
Eh
Zero-point correction
0.360466
Eh
Thermal correction to Energy
0.380290
Eh
Thermal correction to Enthalpy
0.381235
Eh
Thermal correction to Gibbs Free Energy
0.308997
Eh
Sum of electronic and zero-point Energies
-919.397818
Eh
Sum of electronic and thermal Energies
-919.377994
Eh
Sum of electronic and thermal Enthalpies
-919.377049
Eh
Sum of electronic and thermal Free Energies
-919.449287
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.9378
21.6573
27.1275
50.5842
53.1329
86.5567
94.1248
133.7016
151.0506
164.8953
175.7687
211.5857
222.4080
244.3490
266.8824
279.2800
303.0717
320.4865
330.3383
359.7863
395.9751
421.5118
424.6855
471.8750
484.3747
510.9978
533.4010
564.8261
577.2853
597.4610
626.6993
700.7275
717.9222
736.4034
748.0932
760.1055
771.2179
780.5871
798.9777
811.7112
823.2314
846.7817
849.6576
860.0812
866.5150
907.4104
929.8836
942.1432
957.9156
970.0224
977.6357
993.9838
1010.8967
1024.4982
1039.0136
1051.9044
1085.2945
1092.4729
1104.4064
1107.9714
1114.3274
1129.8406
1133.7221
1136.5258
1158.9219
1165.3524
1166.5909
1207.8166
1235.1844
1238.9994
1247.7855
1265.1571
1270.1412
1274.9151
1289.8645
1301.8186
1311.5787
1317.2678
1333.5132
1343.5241
1353.2381
1360.6576
1366.5475
1379.6850
1399.4641
1402.4646
1424.2134
1456.5049
1459.8837
1461.5612
1462.1986
1468.1420
1473.2798
1473.4048
1481.8254
1483.1262
1486.5819
1561.9503
1585.0927
1623.4052
1631.9502
2838.3259
2846.4051
2865.1820
2980.2278
2983.7892
2990.5842
2995.6703
3009.1932
3020.1098
3038.1626
3048.8932
3051.5097
3065.3878
3068.5290
3092.7448
3106.9196
3121.5195
3128.9429
3143.1288
3161.1952
3234.8469
3612.5833
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3346
-0.9073
2.8578
3.0170
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.4909
-126.3183
-116.6108
7.4061
2.2647
1.7411
Report data
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