GENERAL INFO

Title: 000032363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19616
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: -998.155479791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5264 -0.0358 0.0000 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4732 -78.8220 -100.1763 0.2635 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -998.155481267 Eh
Zero-point correction 0.181687 Eh
Thermal correction to Energy 0.192624 Eh
Thermal correction to Enthalpy 0.193569 Eh
Thermal correction to Gibbs Free Energy 0.144480 Eh
Sum of electronic and zero-point Energies -997.973795 Eh
Sum of electronic and thermal Energies -997.962857 Eh
Sum of electronic and thermal Enthalpies -997.961913 Eh
Sum of electronic and thermal Free Energies -998.011001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5258 -0.0666 0.0000 2.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2830 -78.8204 -100.1763 -0.0558 -0.0001 0.0002

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