GENERAL INFO

Title: 000007238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -730.545840322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4363 1.1667 0.0002 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6526 -49.0847 -57.6583 3.3673 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -730.545828640 Eh
Zero-point correction 0.116430 Eh
Thermal correction to Energy 0.123763 Eh
Thermal correction to Enthalpy 0.124707 Eh
Thermal correction to Gibbs Free Energy 0.084413 Eh
Sum of electronic and zero-point Energies -730.429399 Eh
Sum of electronic and thermal Energies -730.422066 Eh
Sum of electronic and thermal Enthalpies -730.421122 Eh
Sum of electronic and thermal Free Energies -730.461416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6915 0.7500 -0.0002 1.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8812 -47.4756 -57.6583 -1.8750 -0.0004 0.0001

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