GENERAL INFO

Title: 000069992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1232.77635942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3686 -0.0009 3.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3337 -75.9826 -74.2188 0.0014 -4.7429 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1232.77633998 Eh
Zero-point correction 0.204843 Eh
Thermal correction to Energy 0.215766 Eh
Thermal correction to Enthalpy 0.216710 Eh
Thermal correction to Gibbs Free Energy 0.166811 Eh
Sum of electronic and zero-point Energies -1232.571497 Eh
Sum of electronic and thermal Energies -1232.560574 Eh
Sum of electronic and thermal Enthalpies -1232.559630 Eh
Sum of electronic and thermal Free Energies -1232.609529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3686 0.0000 3.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6605 -74.7195 -73.8919 0.0000 3.8935 -0.0001

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