GENERAL INFO

Title: 000015481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1116.20974193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2911 -0.1026 2.5585 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3602 -62.5772 -55.5185 -1.1127 3.4850 -0.5930

JOB |

Energies

Energy Value Units
SCF Done: -1116.20976121 Eh
Zero-point correction 0.140458 Eh
Thermal correction to Energy 0.149504 Eh
Thermal correction to Enthalpy 0.150448 Eh
Thermal correction to Gibbs Free Energy 0.105097 Eh
Sum of electronic and zero-point Energies -1116.069304 Eh
Sum of electronic and thermal Energies -1116.060257 Eh
Sum of electronic and thermal Enthalpies -1116.059313 Eh
Sum of electronic and thermal Free Energies -1116.104664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3920 -0.1769 2.4602 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1630 -62.4333 -54.6692 -1.3082 -2.1663 0.4444

Report data Creative Commons License
This HTML file Creative Commons License