GENERAL INFO

Title: 000081523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49902
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: -809.047488731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9494 -1.6566 -0.0002 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2966 -64.7976 -70.6502 4.8342 -0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -809.047483871 Eh
Zero-point correction 0.172122 Eh
Thermal correction to Energy 0.182220 Eh
Thermal correction to Enthalpy 0.183164 Eh
Thermal correction to Gibbs Free Energy 0.136232 Eh
Sum of electronic and zero-point Energies -808.875362 Eh
Sum of electronic and thermal Energies -808.865264 Eh
Sum of electronic and thermal Enthalpies -808.864320 Eh
Sum of electronic and thermal Free Energies -808.911252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2139 1.2834 0.0002 2.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9330 -62.5433 -70.6508 -3.6421 0.0004 -0.0004

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