GENERAL INFO

Title: 000015462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -809.059307713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9466 0.0007 0.0483 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6381 -59.6480 -69.8541 -0.0049 -0.1777 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -809.059307708 Eh
Zero-point correction 0.170673 Eh
Thermal correction to Energy 0.181620 Eh
Thermal correction to Enthalpy 0.182564 Eh
Thermal correction to Gibbs Free Energy 0.133622 Eh
Sum of electronic and zero-point Energies -808.888634 Eh
Sum of electronic and thermal Energies -808.877688 Eh
Sum of electronic and thermal Enthalpies -808.876744 Eh
Sum of electronic and thermal Free Energies -808.925686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9464 -0.0011 0.0557 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4345 -59.6480 -69.8528 -0.0038 0.2063 0.0001

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