GENERAL INFO

Title: 000012142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -768.576409996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2034 -0.3118 0.0388 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9237 -51.5296 -64.8807 -0.9572 0.0161 -0.7197

JOB |

Energies

Energy Value Units
SCF Done: -768.576412643 Eh
Zero-point correction 0.122024 Eh
Thermal correction to Energy 0.130066 Eh
Thermal correction to Enthalpy 0.131010 Eh
Thermal correction to Gibbs Free Energy 0.088074 Eh
Sum of electronic and zero-point Energies -768.454389 Eh
Sum of electronic and thermal Energies -768.446346 Eh
Sum of electronic and thermal Enthalpies -768.445402 Eh
Sum of electronic and thermal Free Energies -768.488338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2075 0.2827 -0.0001 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3888 -51.4637 -64.9200 -0.6224 0.0030 0.0049

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