GENERAL INFO

Title: 000130664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 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: -1271.97781678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3340 -0.6030 2.8633 3.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7760 -115.4164 -128.0855 -7.8726 10.8525 -4.0467

JOB |

Energies

Energy Value Units
SCF Done: -1271.97779531 Eh
Zero-point correction 0.375197 Eh
Thermal correction to Energy 0.400455 Eh
Thermal correction to Enthalpy 0.401399 Eh
Thermal correction to Gibbs Free Energy 0.315196 Eh
Sum of electronic and zero-point Energies -1271.602598 Eh
Sum of electronic and thermal Energies -1271.577340 Eh
Sum of electronic and thermal Enthalpies -1271.576396 Eh
Sum of electronic and thermal Free Energies -1271.662599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2852 -0.6466 -2.8758 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3788 -119.1990 -127.3571 14.0691 8.2186 2.0190

Report data Creative Commons License
This HTML file Creative Commons License