GENERAL INFO

Title: 000014085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1
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: -768.576350119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0001 0.2430 0.0195 2.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6991 -51.2419 -64.8657 -0.6721 0.0872 -0.6501

JOB |

Energies

Energy Value Units
SCF Done: -768.576355334 Eh
Zero-point correction 0.121543 Eh
Thermal correction to Energy 0.129608 Eh
Thermal correction to Enthalpy 0.130552 Eh
Thermal correction to Gibbs Free Energy 0.088107 Eh
Sum of electronic and zero-point Energies -768.454812 Eh
Sum of electronic and thermal Energies -768.446747 Eh
Sum of electronic and thermal Enthalpies -768.445803 Eh
Sum of electronic and thermal Free Energies -768.488248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0034 0.2140 0.0009 2.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9588 -51.1789 -64.8976 -0.3648 0.0004 0.0048

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