GENERAL INFO

Title: 000025116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -998.071390965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2060 1.6079 -0.0003 1.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5321 -84.9599 -100.2862 3.4498 -0.0011 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -998.071418778 Eh
Zero-point correction 0.178548 Eh
Thermal correction to Energy 0.191074 Eh
Thermal correction to Enthalpy 0.192018 Eh
Thermal correction to Gibbs Free Energy 0.137019 Eh
Sum of electronic and zero-point Energies -997.892871 Eh
Sum of electronic and thermal Energies -997.880345 Eh
Sum of electronic and thermal Enthalpies -997.879401 Eh
Sum of electronic and thermal Free Energies -997.934399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 -1.6147 0.0000 1.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8798 -83.9775 -100.2863 3.8913 -0.0001 -0.0002

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