GENERAL INFO
Title:
000054170
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34932
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 N 2 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:
-841.454614765
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8862
-4.4787
2.0157
4.9907
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.9533
-96.8559
-109.9165
-18.4285
2.1319
-0.0310
JOB
|
Energies
Energy
Value
Units
SCF Done:
-841.454584740
Eh
Zero-point correction
0.315149
Eh
Thermal correction to Energy
0.335072
Eh
Thermal correction to Enthalpy
0.336017
Eh
Thermal correction to Gibbs Free Energy
0.260911
Eh
Sum of electronic and zero-point Energies
-841.139435
Eh
Sum of electronic and thermal Energies
-841.119512
Eh
Sum of electronic and thermal Enthalpies
-841.118568
Eh
Sum of electronic and thermal Free Energies
-841.193673
Eh
IR spectrum
Selected frequency:
.... select ....
Base
2.0338
13.9559
22.1534
53.3293
59.0070
73.1292
90.7102
101.0386
108.0377
128.0548
152.2150
218.8540
223.3362
231.6350
242.4257
267.1061
293.2361
319.3958
344.4862
356.3022
368.6543
406.4821
407.9009
414.1511
415.8319
453.9747
482.6528
507.7896
519.2460
608.8132
634.1035
677.0760
754.9996
769.4775
800.5111
815.6498
820.6477
824.2386
843.0187
850.0193
861.5621
974.0951
983.5797
996.4215
1001.3606
1012.7768
1019.2906
1029.0389
1034.3637
1053.9121
1064.1510
1078.1806
1089.6741
1099.0371
1114.3656
1130.2241
1139.7281
1167.9977
1180.2811
1202.0902
1236.5014
1250.9399
1254.1006
1265.4812
1286.8572
1308.4552
1319.4854
1324.9075
1356.1330
1373.2305
1392.1067
1409.0948
1419.8103
1441.6898
1447.7549
1455.4565
1458.8153
1461.0009
1467.0575
1476.3845
1479.0449
1484.5627
1489.8439
1516.9731
1570.5282
1611.6824
1631.9825
1646.0959
2846.6571
2857.2810
2882.9640
2920.0499
2930.9286
2976.1047
2983.9325
3015.3585
3018.7132
3026.5469
3048.1580
3077.8871
3079.7713
3083.7571
3122.9921
3125.8323
3158.2509
3173.3014
3561.1811
3701.1255
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9063
4.6830
-1.4671
4.9904
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.6385
-97.4107
-109.8288
19.3771
0.2281
1.9675
Report data
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