GENERAL INFO

Title: 000014905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9068
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: -768.576306336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7921 1.1812 -0.1475 2.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6734 -52.8648 -64.8537 -3.8622 0.1187 -0.7234

JOB |

Energies

Energy Value Units
SCF Done: -768.576279134 Eh
Zero-point correction 0.121512 Eh
Thermal correction to Energy 0.129583 Eh
Thermal correction to Enthalpy 0.130527 Eh
Thermal correction to Gibbs Free Energy 0.088028 Eh
Sum of electronic and zero-point Energies -768.454768 Eh
Sum of electronic and thermal Energies -768.446696 Eh
Sum of electronic and thermal Enthalpies -768.445752 Eh
Sum of electronic and thermal Free Energies -768.488251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9431 0.9248 -0.0020 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1208 -51.6255 -64.8993 -2.2872 0.0140 0.0364

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