GENERAL INFO

Title: 000097507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -922.034016643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9459 -1.2752 0.0000 3.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8180 -71.7639 -86.0652 1.6260 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -922.034026365 Eh
Zero-point correction 0.169935 Eh
Thermal correction to Energy 0.179719 Eh
Thermal correction to Enthalpy 0.180663 Eh
Thermal correction to Gibbs Free Energy 0.134318 Eh
Sum of electronic and zero-point Energies -921.864091 Eh
Sum of electronic and thermal Energies -921.854307 Eh
Sum of electronic and thermal Enthalpies -921.853363 Eh
Sum of electronic and thermal Free Energies -921.899708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1113 -0.7878 0.0000 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1517 -71.4505 -86.0657 -0.0107 -0.0003 0.0003

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