GENERAL INFO

Title: 000074382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -807.831064387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6740 -1.1487 -0.0943 2.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6953 -60.5901 -70.7517 5.8154 0.1039 -0.5886

JOB |

Energies

Energy Value Units
SCF Done: -807.831087123 Eh
Zero-point correction 0.149282 Eh
Thermal correction to Energy 0.158713 Eh
Thermal correction to Enthalpy 0.159658 Eh
Thermal correction to Gibbs Free Energy 0.113863 Eh
Sum of electronic and zero-point Energies -807.681805 Eh
Sum of electronic and thermal Energies -807.672374 Eh
Sum of electronic and thermal Enthalpies -807.671430 Eh
Sum of electronic and thermal Free Energies -807.717224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8385 0.8507 0.1595 2.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2975 -58.4591 -70.7950 -4.1958 -0.3441 -0.0775

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