GENERAL INFO

Title: 000007056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -844.721025706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2558 0.6924 0.0001 2.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4222 -60.5168 -75.9076 -2.8213 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -844.721087647 Eh
Zero-point correction 0.135431 Eh
Thermal correction to Energy 0.143657 Eh
Thermal correction to Enthalpy 0.144601 Eh
Thermal correction to Gibbs Free Energy 0.101842 Eh
Sum of electronic and zero-point Energies -844.585656 Eh
Sum of electronic and thermal Energies -844.577431 Eh
Sum of electronic and thermal Enthalpies -844.576487 Eh
Sum of electronic and thermal Free Energies -844.619245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2996 0.5294 0.0001 2.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7514 -60.1016 -75.9088 -1.7191 0.0000 0.0004

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