GENERAL INFO

Title: 000012814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 8
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: -3870.02029511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.1614 0.3309 1.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6159 -127.1567 -128.0845 -0.0004 -0.0004 0.4914

JOB |

Energies

Energy Value Units
SCF Done: -3870.02029257 Eh
Zero-point correction 0.037382 Eh
Thermal correction to Energy 0.051789 Eh
Thermal correction to Enthalpy 0.052733 Eh
Thermal correction to Gibbs Free Energy -0.005414 Eh
Sum of electronic and zero-point Energies -3869.982911 Eh
Sum of electronic and thermal Energies -3869.968504 Eh
Sum of electronic and thermal Enthalpies -3869.967559 Eh
Sum of electronic and thermal Free Energies -3870.025706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.1642 -0.3208 1.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6157 -127.0199 -128.0847 -0.0004 -0.0003 -0.5160

Report data Creative Commons License
This HTML file Creative Commons License