GENERAL INFO
Title:
000059332
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37773
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 25 N 1 O 4
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:
-1017.13902138
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8610
-0.2179
2.8430
3.4049
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.2350
-120.5044
-128.9172
-4.2194
-1.7162
-5.4596
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1017.13899455
Eh
Zero-point correction
0.394987
Eh
Thermal correction to Energy
0.416739
Eh
Thermal correction to Enthalpy
0.417683
Eh
Thermal correction to Gibbs Free Energy
0.343916
Eh
Sum of electronic and zero-point Energies
-1016.744007
Eh
Sum of electronic and thermal Energies
-1016.722255
Eh
Sum of electronic and thermal Enthalpies
-1016.721311
Eh
Sum of electronic and thermal Free Energies
-1016.795079
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.8133
16.4791
35.2814
43.9838
67.3694
79.2153
89.9067
112.6444
121.7896
144.4705
155.4517
180.0680
182.7188
195.3882
210.0346
225.1416
242.3846
254.3066
260.6288
281.0707
291.3264
316.2604
320.9159
339.5832
384.8352
407.5547
442.0491
457.7346
468.1597
480.6082
501.1445
536.6405
541.3016
551.3518
595.7552
607.4612
638.7239
713.5823
734.3865
738.4228
755.8159
758.7755
771.7113
787.6456
814.5575
831.7007
847.4349
864.7295
896.1565
907.6621
929.3859
932.3054
941.6231
955.4342
973.6626
987.8950
992.6604
1038.6343
1047.2975
1051.8320
1056.2382
1061.6276
1065.4005
1070.1848
1109.5455
1114.3363
1119.4450
1126.2505
1131.3043
1142.2822
1156.4926
1164.9402
1172.2585
1192.1984
1204.3445
1209.2796
1221.2121
1227.7780
1231.4395
1276.2774
1284.9737
1287.3957
1303.4499
1315.2047
1325.5452
1343.5446
1350.0816
1353.6590
1364.8920
1365.4960
1375.0200
1384.7395
1386.9399
1405.7106
1428.2193
1436.9456
1445.0304
1446.8755
1456.3055
1461.1537
1462.9704
1469.9204
1472.5058
1478.5244
1482.7990
1491.7810
1495.9688
1591.6697
1606.2924
1637.9693
2934.2931
2953.7900
2968.5561
2974.8295
2978.7635
2981.1347
3001.4209
3001.7776
3012.4236
3021.3492
3028.7278
3031.3069
3034.0577
3060.7099
3062.2326
3070.9071
3072.9350
3074.6677
3091.8606
3092.9025
3125.6383
3135.5607
3155.6803
3168.9245
3527.5055
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7666
0.4915
-2.8689
3.4049
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.6261
-119.5443
-129.0209
2.1925
2.2092
-5.0891
Report data
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