GENERAL INFO

Title: 000004886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.140072063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7786 2.7871 -1.3632 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9119 -119.6005 -131.0345 3.2101 -7.0822 -2.2135

JOB |

Energies

Energy Value Units
SCF Done: -943.139960759 Eh
Zero-point correction 0.413210 Eh
Thermal correction to Energy 0.434735 Eh
Thermal correction to Enthalpy 0.435680 Eh
Thermal correction to Gibbs Free Energy 0.359749 Eh
Sum of electronic and zero-point Energies -942.726751 Eh
Sum of electronic and thermal Energies -942.705225 Eh
Sum of electronic and thermal Enthalpies -942.704281 Eh
Sum of electronic and thermal Free Energies -942.780212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8505 -3.0576 0.1313 3.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7120 -120.9808 -130.3771 -6.3683 5.0161 2.4383

Report data Creative Commons License
This HTML file Creative Commons License