GENERAL INFO

Title: 000006898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 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: -805.691675640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6507 0.8326 -0.0001 1.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6460 -54.7426 -63.0108 -1.6788 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -805.691687035 Eh
Zero-point correction 0.120034 Eh
Thermal correction to Energy 0.128548 Eh
Thermal correction to Enthalpy 0.129493 Eh
Thermal correction to Gibbs Free Energy 0.086561 Eh
Sum of electronic and zero-point Energies -805.571653 Eh
Sum of electronic and thermal Energies -805.563139 Eh
Sum of electronic and thermal Enthalpies -805.562194 Eh
Sum of electronic and thermal Free Energies -805.605126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7496 0.7441 0.0001 1.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6976 -55.0294 -63.0114 2.1917 0.0003 0.0002

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