GENERAL INFO
Title:
000109467
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85336
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 25 N 1 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:
-866.870082895
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5530
0.6430
0.2159
0.8752
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.0353
-121.2654
-116.4175
-11.2604
-3.7926
1.5583
JOB
|
Energies
Energy
Value
Units
SCF Done:
-866.870196449
Eh
Zero-point correction
0.384464
Eh
Thermal correction to Energy
0.405394
Eh
Thermal correction to Enthalpy
0.406339
Eh
Thermal correction to Gibbs Free Energy
0.334222
Eh
Sum of electronic and zero-point Energies
-866.485733
Eh
Sum of electronic and thermal Energies
-866.464802
Eh
Sum of electronic and thermal Enthalpies
-866.463858
Eh
Sum of electronic and thermal Free Energies
-866.535975
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.3244
25.5363
30.7447
35.7631
61.4057
69.3924
80.8137
111.5186
123.4827
140.8018
151.8576
172.4945
182.3219
193.7835
225.0305
236.3812
251.0865
288.1628
303.6028
322.9890
358.3469
375.1177
378.0314
405.6814
409.5740
425.5790
443.0440
463.5606
476.0545
488.2231
517.2657
525.0009
540.2735
552.6784
651.4644
678.0051
724.4611
725.7736
757.9479
758.8461
775.8484
778.9577
793.8115
825.1372
849.8995
854.7005
868.4996
880.3537
914.5534
947.1179
955.2454
962.2122
971.6331
983.8563
997.3024
998.6244
1018.2926
1026.6115
1038.5813
1050.2059
1061.9982
1084.2992
1094.2831
1111.1965
1124.1282
1151.9425
1152.8745
1170.0834
1174.9128
1208.5762
1226.5218
1235.5598
1260.8962
1261.9656
1287.4479
1299.9846
1308.3355
1329.4591
1332.7547
1349.6124
1358.6633
1362.0495
1366.9400
1385.3032
1390.3762
1401.0371
1401.9696
1440.4187
1453.2805
1455.4728
1458.6487
1460.5895
1462.9554
1469.5699
1474.4415
1476.2407
1476.7477
1485.5859
1488.7770
1533.9406
1577.5173
1615.6326
1633.5685
1692.3855
2947.8521
2955.1996
2961.4932
2962.8763
2965.6751
2966.7689
2987.3431
3009.7403
3026.3909
3033.4930
3035.3688
3038.3854
3051.3666
3058.9616
3062.8425
3070.2629
3078.3830
3091.5668
3109.2193
3119.4712
3140.7681
3158.1309
3179.0745
3399.8610
3647.0264
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6502
0.5827
0.0620
0.8753
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.5105
-123.5584
-117.4627
-9.8728
-1.4274
2.7914
Report data
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