GENERAL INFO

Title: 000013189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 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: -1273.21013330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4417 -0.2579 2.2388 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4513 -85.7231 -83.8707 -1.1113 9.3822 -0.3670

JOB |

Energies

Energy Value Units
SCF Done: -1273.21006812 Eh
Zero-point correction 0.251516 Eh
Thermal correction to Energy 0.266253 Eh
Thermal correction to Enthalpy 0.267197 Eh
Thermal correction to Gibbs Free Energy 0.206476 Eh
Sum of electronic and zero-point Energies -1272.958552 Eh
Sum of electronic and thermal Energies -1272.943815 Eh
Sum of electronic and thermal Enthalpies -1272.942871 Eh
Sum of electronic and thermal Free Energies -1273.003592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 -0.0616 2.2144 2.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8898 -85.7865 -82.8904 0.1666 -7.5236 0.0248

Report data Creative Commons License
This HTML file Creative Commons License