GENERAL INFO

Title: 000075102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1233.96390137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9776 -76.1090 -75.4393 -10.8987 -0.1701 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -1233.96390550 Eh
Zero-point correction 0.224957 Eh
Thermal correction to Energy 0.238280 Eh
Thermal correction to Enthalpy 0.239224 Eh
Thermal correction to Gibbs Free Energy 0.182030 Eh
Sum of electronic and zero-point Energies -1233.738948 Eh
Sum of electronic and thermal Energies -1233.725625 Eh
Sum of electronic and thermal Enthalpies -1233.724681 Eh
Sum of electronic and thermal Free Energies -1233.781875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4652 -75.6211 -75.4389 -9.7564 -0.0082 0.0010

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