GENERAL INFO
Title:
000060283
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37273
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-753.655610970
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6511
0.1797
-0.0696
2.6581
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.1746
-106.9190
-111.7537
-7.9098
1.0401
1.1428
JOB
|
Energies
Energy
Value
Units
SCF Done:
-753.655630932
Eh
Zero-point correction
0.377798
Eh
Thermal correction to Energy
0.396754
Eh
Thermal correction to Enthalpy
0.397698
Eh
Thermal correction to Gibbs Free Energy
0.330049
Eh
Sum of electronic and zero-point Energies
-753.277833
Eh
Sum of electronic and thermal Energies
-753.258877
Eh
Sum of electronic and thermal Enthalpies
-753.257933
Eh
Sum of electronic and thermal Free Energies
-753.325582
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.3434
35.0595
52.8529
60.2718
67.0652
99.2429
130.6382
146.2393
170.6112
190.2774
205.9015
232.8748
242.4610
252.6940
256.3215
273.7090
320.0975
327.3456
341.4348
391.0908
416.3374
425.1990
447.3203
466.5813
478.0015
483.2682
522.4021
561.5636
598.7609
633.0730
651.9884
699.4854
749.5283
755.9592
785.6414
790.0020
798.4644
812.5291
844.0882
868.5974
881.5314
898.5473
900.4682
920.9195
925.5764
932.9054
949.2492
977.7946
983.8115
1010.6815
1023.8318
1044.6433
1054.9214
1059.9917
1069.9274
1079.8789
1110.5549
1127.3377
1130.4458
1149.5093
1158.4696
1195.4721
1200.7516
1223.3745
1240.6833
1241.7158
1251.3746
1254.0570
1257.5968
1279.8441
1301.3530
1304.9715
1309.6013
1322.3373
1332.0249
1337.3126
1342.5338
1343.3690
1350.3944
1363.1151
1379.2321
1381.9810
1393.8009
1426.7365
1462.6730
1464.8503
1465.3420
1467.0915
1467.6592
1472.9087
1474.3526
1475.6984
1482.7322
1487.0427
1489.5836
1587.5335
1612.8417
1637.2167
2954.3251
2968.9970
2969.6032
2972.6143
2976.0890
2980.0369
2980.8117
2987.3357
2991.5727
2992.0828
3034.1056
3034.9623
3043.6768
3045.7609
3053.3162
3060.7198
3072.6313
3074.4847
3092.9603
3097.5431
3099.7614
3112.7992
3161.7779
3432.7152
3561.0903
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6460
-0.2345
0.0940
2.6580
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.6650
-106.5370
-111.7426
7.8980
-1.5452
0.9447
Report data
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