GENERAL INFO
Title:
000053750
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35163
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 32 N 2 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:
-1039.88170829
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2736
1.9932
2.7583
3.4141
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.1326
-139.0958
-141.1929
-4.2980
-6.3585
0.0173
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1039.88154186
Eh
Zero-point correction
0.485545
Eh
Thermal correction to Energy
0.511082
Eh
Thermal correction to Enthalpy
0.512026
Eh
Thermal correction to Gibbs Free Energy
0.428193
Eh
Sum of electronic and zero-point Energies
-1039.395997
Eh
Sum of electronic and thermal Energies
-1039.370460
Eh
Sum of electronic and thermal Enthalpies
-1039.369516
Eh
Sum of electronic and thermal Free Energies
-1039.453349
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.0673
18.4203
24.0994
32.1011
37.6761
46.5454
57.1723
69.5839
76.7247
96.7267
121.6407
132.0788
152.6548
159.1260
183.4898
196.4579
202.5591
211.4790
214.8028
224.6435
232.8013
248.5893
254.1723
281.1288
292.1970
335.6461
343.8783
350.5569
367.7756
384.6232
425.4628
440.4852
441.4251
453.2423
460.9834
485.7967
503.7185
519.8530
561.2412
567.6816
577.4217
585.4700
614.6489
709.3590
723.9784
736.5197
764.9613
772.2879
786.4487
804.8442
807.6916
851.6329
854.8939
881.4656
884.8324
908.0370
918.6393
927.3756
933.9544
946.0773
953.5428
958.0352
976.9126
982.2943
986.5504
1005.3100
1017.9706
1043.9013
1049.3481
1049.4273
1070.4828
1079.2141
1091.5321
1102.5805
1113.9803
1118.8667
1128.0356
1134.2201
1150.1510
1155.8275
1170.1590
1172.0666
1186.9161
1203.5720
1214.7685
1221.1256
1247.2906
1253.8595
1257.6507
1264.8677
1282.3605
1292.2589
1294.2636
1297.8967
1315.5192
1331.6022
1338.1683
1342.5553
1348.9489
1351.5429
1359.5281
1369.4122
1376.3787
1383.4595
1384.3954
1387.3913
1395.4947
1398.3869
1412.1359
1423.2899
1449.1256
1451.7082
1457.2135
1461.3318
1461.8833
1462.0976
1467.1561
1467.8489
1468.8036
1470.3529
1477.3861
1478.2877
1479.4589
1480.7627
1495.7199
1500.7015
1502.5303
1587.0832
1595.1652
1623.0824
2788.0303
2800.1191
2817.1529
2962.8060
2968.3918
2971.5411
2975.4733
2981.5614
2985.8682
2989.1453
2989.9759
2990.3923
3008.9299
3014.5225
3015.9630
3031.6300
3047.7508
3048.5212
3050.7027
3056.9066
3062.1729
3070.6544
3073.4792
3079.5455
3081.0619
3082.5408
3086.4221
3096.9393
3110.3632
3117.7571
3126.0968
3164.3895
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1557
2.4152
2.4083
3.4143
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.7312
-139.1705
-140.6987
-4.8157
-5.0844
-0.1177
Report data
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