GENERAL INFO
Title:
000064592
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39957
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 26 N 4 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:
-1070.57764068
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2983
-0.9928
1.6501
1.9487
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.4325
-146.9511
-148.5014
8.7060
-9.1454
-2.2652
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1070.57763219
Eh
Zero-point correction
0.432014
Eh
Thermal correction to Energy
0.453477
Eh
Thermal correction to Enthalpy
0.454421
Eh
Thermal correction to Gibbs Free Energy
0.380420
Eh
Sum of electronic and zero-point Energies
-1070.145619
Eh
Sum of electronic and thermal Energies
-1070.124156
Eh
Sum of electronic and thermal Enthalpies
-1070.123211
Eh
Sum of electronic and thermal Free Energies
-1070.197212
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8543
22.7379
31.2240
61.7602
72.0006
89.0297
96.0247
122.0751
127.5210
165.4116
194.0990
230.6788
253.5419
261.4347
271.3066
303.4322
304.8595
343.0110
351.4964
356.0882
381.9326
392.2476
394.2791
423.1986
432.4200
436.6824
438.8700
493.1548
502.5931
534.1501
556.5688
571.2713
575.9114
622.3062
630.8669
637.8010
639.1076
652.3684
678.3765
698.9972
721.4712
731.7644
738.5580
747.8963
770.6203
808.3113
810.7982
820.3170
837.3076
873.3142
874.1265
885.7715
891.7834
903.3590
906.1534
926.0681
939.6438
952.3333
954.3557
955.6614
974.8814
980.4232
989.0256
1011.7729
1033.5424
1043.5447
1047.8289
1049.3701
1064.7803
1090.2610
1101.2036
1103.9385
1105.4600
1110.7603
1113.5369
1124.6167
1124.9518
1132.4628
1168.3958
1181.2548
1183.9464
1200.9957
1212.2262
1248.6053
1263.5171
1272.2173
1283.6601
1285.6776
1289.6664
1292.2253
1300.5278
1309.1402
1310.6313
1323.3859
1325.7345
1341.3043
1341.3606
1345.9301
1351.9318
1356.9874
1359.7992
1361.3347
1394.4443
1425.5911
1437.3139
1444.8592
1450.2629
1455.5163
1460.2583
1462.9650
1467.3076
1467.7115
1471.9192
1479.6372
1488.1745
1492.6079
1511.7139
1617.0292
1626.3855
1631.1844
1656.6385
2948.5364
2961.2709
2962.2344
2964.4543
2967.8018
2971.9914
2974.4567
2979.5403
2995.8486
2997.2036
3007.5201
3008.5584
3021.3570
3024.4186
3026.4067
3031.5108
3049.2085
3058.0842
3062.4476
3091.2399
3131.5998
3143.8793
3156.2445
3169.5359
3444.4773
3511.5791
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3797
0.3194
-1.8847
1.9490
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.4312
-148.8707
-147.5263
-4.3988
10.5406
-1.7336
Report data
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