GENERAL INFO

Title: 000069965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1194.71300497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7037 -1.3887 -1.6122 2.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9243 -70.4739 -69.6550 -11.4432 -1.4342 -0.3397

JOB |

Energies

Energy Value Units
SCF Done: -1194.71296438 Eh
Zero-point correction 0.196643 Eh
Thermal correction to Energy 0.208563 Eh
Thermal correction to Enthalpy 0.209507 Eh
Thermal correction to Gibbs Free Energy 0.155274 Eh
Sum of electronic and zero-point Energies -1194.516321 Eh
Sum of electronic and thermal Energies -1194.504401 Eh
Sum of electronic and thermal Enthalpies -1194.503457 Eh
Sum of electronic and thermal Free Energies -1194.557690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6291 1.7448 1.3157 2.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5721 -69.2041 -69.3398 10.7267 -0.6513 0.1587

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