GENERAL INFO
Title:
000056819
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35274
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 26 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:
-922.136868147
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3096
-0.4778
0.6687
2.4514
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.0707
-112.5061
-127.3405
3.6029
-5.2259
2.9258
JOB
|
Energies
Energy
Value
Units
SCF Done:
-922.136840707
Eh
Zero-point correction
0.403894
Eh
Thermal correction to Energy
0.425513
Eh
Thermal correction to Enthalpy
0.426457
Eh
Thermal correction to Gibbs Free Energy
0.349185
Eh
Sum of electronic and zero-point Energies
-921.732947
Eh
Sum of electronic and thermal Energies
-921.711328
Eh
Sum of electronic and thermal Enthalpies
-921.710383
Eh
Sum of electronic and thermal Free Energies
-921.787655
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.1066
24.9843
30.6669
35.2765
46.3859
66.4300
73.5433
78.8762
100.4187
146.5601
174.1773
184.1422
194.9372
200.5562
222.6562
254.0664
261.9844
300.4245
301.6331
341.4333
357.7024
379.7152
393.6911
403.2443
413.8091
433.7627
447.0154
457.7536
485.0921
513.7574
556.7068
606.1513
614.7536
662.1185
690.5371
691.6301
724.9838
749.6301
766.5815
795.5718
808.7288
818.4003
829.0201
834.2694
851.6453
856.6629
893.2048
903.1172
909.4925
935.8227
958.2619
960.7202
964.5008
985.5314
987.9236
1023.4736
1025.8310
1034.5262
1050.4860
1073.5131
1079.2589
1094.2438
1099.1743
1108.3384
1116.2991
1121.2596
1130.9479
1147.9414
1153.1193
1165.9752
1174.0723
1194.4652
1210.7542
1217.3609
1238.7223
1259.6277
1265.7426
1279.8024
1296.5174
1316.5201
1321.2869
1329.9829
1331.4481
1338.5462
1343.3525
1347.1950
1359.3832
1367.7627
1372.9185
1380.4096
1383.2530
1387.1139
1392.8364
1442.3312
1450.8225
1454.7951
1459.5793
1461.1345
1463.9648
1466.0445
1468.0788
1474.1626
1479.8501
1484.5576
1485.5744
1494.6471
1588.5755
1606.9815
1628.3312
2806.1917
2829.3730
2963.9212
2984.6285
2984.9587
2987.0921
2990.9092
2993.1845
3009.7492
3021.6492
3028.7047
3032.3152
3043.2137
3046.3326
3054.8230
3080.3469
3085.3614
3091.4896
3096.6236
3116.9889
3123.1836
3127.6089
3137.9910
3157.0482
3168.7821
3198.7141
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1522
-0.9285
-0.7184
2.4515
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.8866
-112.0501
-127.5563
1.8449
-5.6111
-0.8438
Report data
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