GENERAL INFO

Title: 000276090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Cl2
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: -1311.24593501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 -0.5743 2.3115 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0945 -87.8054 -88.4673 0.0239 0.2383 0.3847

JOB |

Energies

Energy Value Units
SCF Done: -1311.24583940 Eh
Zero-point correction 0.257670 Eh
Thermal correction to Energy 0.272338 Eh
Thermal correction to Enthalpy 0.273283 Eh
Thermal correction to Gibbs Free Energy 0.214478 Eh
Sum of electronic and zero-point Energies -1310.988169 Eh
Sum of electronic and thermal Energies -1310.973501 Eh
Sum of electronic and thermal Enthalpies -1310.972557 Eh
Sum of electronic and thermal Free Energies -1311.031362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.1964 2.3729 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0934 -87.6811 -87.9613 0.0002 -0.0025 -0.1095

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