GENERAL INFO

Title: 000039740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26050
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: -998.147807287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9201 -1.8824 -0.0002 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8864 -85.2979 -100.2734 -5.7729 -0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -998.147909314 Eh
Zero-point correction 0.181551 Eh
Thermal correction to Energy 0.192429 Eh
Thermal correction to Enthalpy 0.193373 Eh
Thermal correction to Gibbs Free Energy 0.144559 Eh
Sum of electronic and zero-point Energies -997.966359 Eh
Sum of electronic and thermal Energies -997.955481 Eh
Sum of electronic and thermal Enthalpies -997.954536 Eh
Sum of electronic and thermal Free Energies -998.003351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1578 1.7458 0.0002 2.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8604 -82.9833 -100.2764 5.5765 0.0002 0.0008

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