GENERAL INFO

Title: 000074381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42196
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: -807.830895523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2657 0.3138 -0.1105 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3630 -58.1608 -70.7943 -1.2842 0.1345 0.0839

JOB |

Energies

Energy Value Units
SCF Done: -807.830893798 Eh
Zero-point correction 0.149315 Eh
Thermal correction to Energy 0.158755 Eh
Thermal correction to Enthalpy 0.159699 Eh
Thermal correction to Gibbs Free Energy 0.113793 Eh
Sum of electronic and zero-point Energies -807.681579 Eh
Sum of electronic and thermal Energies -807.672139 Eh
Sum of electronic and thermal Enthalpies -807.671194 Eh
Sum of electronic and thermal Free Energies -807.717101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 -0.3074 0.0768 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6025 -58.2056 -70.7783 1.3979 -0.0851 0.5147

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