GENERAL INFO
Title:
000054157
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34946
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 29 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:
-907.288082626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4028
0.0257
2.1186
2.5410
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.2257
-124.7287
-130.1415
-1.0534
-0.3061
-1.1273
JOB
|
Energies
Energy
Value
Units
SCF Done:
-907.287997978
Eh
Zero-point correction
0.434121
Eh
Thermal correction to Energy
0.457702
Eh
Thermal correction to Enthalpy
0.458646
Eh
Thermal correction to Gibbs Free Energy
0.376906
Eh
Sum of electronic and zero-point Energies
-906.853877
Eh
Sum of electronic and thermal Energies
-906.830296
Eh
Sum of electronic and thermal Enthalpies
-906.829352
Eh
Sum of electronic and thermal Free Energies
-906.911092
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-12.2559
8.4309
33.9961
34.7959
36.5995
42.9547
51.0387
53.3046
67.1062
86.4899
102.5632
114.0181
124.2785
159.3599
168.7650
184.2181
201.3370
223.8818
224.5979
242.5408
246.4149
266.9047
284.2702
294.2697
306.6124
348.5991
400.5286
404.4759
406.6917
459.4175
487.2543
517.4090
523.8920
591.7902
613.3103
661.8143
705.0555
711.3543
729.7881
739.6016
770.5749
774.8159
785.5547
790.4733
804.9386
830.1602
855.8148
860.9987
893.8246
900.8028
910.5810
923.6418
948.4874
974.3981
978.6384
990.3303
995.9047
1013.1043
1027.1563
1038.9297
1051.2100
1063.5529
1067.2238
1072.3258
1079.8913
1085.7543
1092.0079
1104.3501
1112.1776
1116.3183
1134.3802
1159.6525
1171.7797
1190.8442
1197.9465
1202.9665
1213.8360
1231.4701
1236.4959
1272.5495
1275.4397
1280.5818
1286.6267
1293.4964
1312.1085
1326.0403
1331.4687
1337.4982
1340.5707
1344.7520
1354.8645
1366.8244
1376.7910
1383.4749
1385.6246
1387.4201
1388.0889
1442.7614
1455.3155
1456.5715
1464.3530
1466.0194
1467.5579
1473.8585
1474.8478
1477.5047
1478.4929
1480.6476
1481.5713
1486.0464
1487.4427
1496.8676
1592.4716
1609.6196
1628.3005
2860.9255
2910.5953
2956.9322
2968.1157
2972.1528
2977.2766
2984.8181
2986.9456
2992.2591
2999.1050
3013.3961
3018.5351
3023.2686
3030.8430
3039.0087
3044.7437
3056.2826
3069.3240
3071.4152
3073.1773
3077.1370
3080.5980
3090.1068
3093.1637
3117.6153
3125.0769
3136.9387
3147.1674
3162.6020
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3551
-0.1761
-2.1421
2.5409
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.0152
-123.4943
-130.5132
2.4859
-0.6520
-0.2295
Report data
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