GENERAL INFO

Title: 000168010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103179
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: -1233.96615829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0081 -0.2725 0.2429 1.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7582 -84.9549 -76.3293 -2.4189 -1.4893 -1.3437

JOB |

Energies

Energy Value Units
SCF Done: -1233.96612408 Eh
Zero-point correction 0.223579 Eh
Thermal correction to Energy 0.237094 Eh
Thermal correction to Enthalpy 0.238038 Eh
Thermal correction to Gibbs Free Energy 0.179958 Eh
Sum of electronic and zero-point Energies -1233.742545 Eh
Sum of electronic and thermal Energies -1233.729030 Eh
Sum of electronic and thermal Enthalpies -1233.728086 Eh
Sum of electronic and thermal Free Energies -1233.786167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 -0.2490 0.2690 1.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8440 -85.0257 -76.0774 -2.8879 -0.8105 0.2018

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