GENERAL INFO
Title:
000058153
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35536
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:
-1017.16172138
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0440
0.4965
1.8629
1.9284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.6568
-141.2767
-120.6479
-1.3060
-9.8721
-6.9667
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1017.16161839
Eh
Zero-point correction
0.391984
Eh
Thermal correction to Energy
0.416718
Eh
Thermal correction to Enthalpy
0.417662
Eh
Thermal correction to Gibbs Free Energy
0.333689
Eh
Sum of electronic and zero-point Energies
-1016.769635
Eh
Sum of electronic and thermal Energies
-1016.744901
Eh
Sum of electronic and thermal Enthalpies
-1016.743957
Eh
Sum of electronic and thermal Free Energies
-1016.827930
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.0011
26.1594
27.7747
42.1775
52.5181
62.7330
65.1185
69.8060
77.8854
97.3312
100.7077
106.2239
125.3929
134.1426
162.6249
162.7503
182.8503
220.5250
231.2903
236.8306
250.2794
276.3127
295.8212
319.2853
323.7359
343.4587
365.4873
386.4608
437.2909
457.9271
480.6370
501.1198
523.2648
536.7740
555.8533
565.5187
584.2576
608.7047
652.9440
672.2855
701.0564
722.0365
729.2418
758.5309
767.9842
807.2033
821.7178
846.2622
859.4257
866.0960
890.5451
894.5659
916.0197
941.5481
950.7871
990.0979
992.0094
1000.9113
1014.0113
1020.3704
1031.3055
1040.1788
1076.3937
1078.4549
1104.7562
1107.3510
1111.4195
1114.1062
1141.4039
1161.5531
1173.5052
1185.4402
1197.2077
1204.0471
1230.2267
1247.0673
1260.0253
1262.4209
1266.0267
1280.7031
1288.7096
1293.0842
1313.8646
1320.1002
1347.5357
1352.5949
1357.9884
1383.2978
1387.6250
1394.3980
1410.3605
1444.8899
1448.1793
1452.9250
1453.5360
1453.7082
1464.2603
1466.8387
1468.6935
1469.4688
1475.2631
1478.5965
1480.8472
1488.2592
1492.4704
1496.6619
1599.0340
1604.3296
1610.0411
1681.4079
2947.2901
2950.8478
2963.9719
2969.5373
2970.1934
2971.9658
2988.5677
2990.8829
3007.0599
3008.8643
3016.7333
3028.2902
3039.7458
3064.2156
3067.1508
3075.1561
3077.7606
3079.6627
3100.0628
3131.9141
3132.4947
3143.6025
3152.4755
3166.5116
3543.7831
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0459
0.2421
-1.9126
1.9284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9907
-138.1920
-122.5311
4.0629
-11.7689
7.2191
Report data
This HTML file