GENERAL INFO
Title:
000057310
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36016
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 25 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:
-903.891987688
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1766
4.5702
1.0886
5.6712
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1561
-119.5434
-122.6998
7.0965
4.6107
2.0853
JOB
|
Energies
Energy
Value
Units
SCF Done:
-903.891953849
Eh
Zero-point correction
0.379434
Eh
Thermal correction to Energy
0.403110
Eh
Thermal correction to Enthalpy
0.404055
Eh
Thermal correction to Gibbs Free Energy
0.322904
Eh
Sum of electronic and zero-point Energies
-903.512520
Eh
Sum of electronic and thermal Energies
-903.488843
Eh
Sum of electronic and thermal Enthalpies
-903.487899
Eh
Sum of electronic and thermal Free Energies
-903.569049
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.3047
24.1304
35.9971
40.3951
45.9376
49.7219
57.0968
76.1803
80.1679
90.3132
98.6183
151.4066
160.4324
177.4686
211.8039
215.0023
216.3154
219.7558
231.2603
250.8427
263.2719
269.6673
294.2910
308.3404
338.1971
353.8248
383.7686
406.5161
430.3382
460.1093
490.6802
510.8012
541.3492
562.9913
578.7637
599.1155
620.9324
687.6409
718.2972
746.3923
760.8762
800.7097
810.8961
819.0814
836.0405
851.2813
884.7329
904.2705
918.2593
931.6400
946.8803
952.8397
958.5903
995.1060
1000.6146
1017.7250
1025.3761
1046.5146
1061.8935
1073.0018
1093.3389
1099.4140
1114.1617
1124.1356
1129.2309
1148.0870
1162.1193
1167.4298
1202.5292
1217.6639
1234.8818
1250.1922
1264.4512
1285.4738
1302.1519
1324.6410
1335.2469
1338.3598
1352.8839
1370.4828
1381.5343
1384.8713
1389.3802
1390.8149
1396.2280
1397.0987
1406.0031
1444.9771
1449.4509
1459.6767
1464.9254
1468.4983
1470.3385
1470.8804
1475.7397
1478.6078
1484.3943
1484.4626
1487.7980
1491.4926
1503.3967
1588.9313
1611.2373
1618.9971
2955.1863
2971.6048
2972.3404
2974.3621
2979.4213
2992.0457
2998.2937
3002.4775
3011.0375
3012.9472
3039.0392
3048.6258
3062.0238
3069.8215
3076.0422
3077.6828
3082.9078
3090.8442
3091.3883
3096.2474
3105.1380
3106.2973
3124.8294
3135.2542
3151.9192
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9606
3.9302
1.0147
5.6712
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.7824
-120.6966
-122.4894
3.4624
4.8791
2.2952
Report data
This HTML file