GENERAL INFO

Title: 000142066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -806.884083886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2371 0.2822 0.0211 5.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0473 -60.0225 -59.8505 1.7050 -0.1759 -0.3720

JOB |

Energies

Energy Value Units
SCF Done: -806.884011944 Eh
Zero-point correction 0.143754 Eh
Thermal correction to Energy 0.152497 Eh
Thermal correction to Enthalpy 0.153441 Eh
Thermal correction to Gibbs Free Energy 0.109040 Eh
Sum of electronic and zero-point Energies -806.740258 Eh
Sum of electronic and thermal Energies -806.731515 Eh
Sum of electronic and thermal Enthalpies -806.730571 Eh
Sum of electronic and thermal Free Energies -806.774971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2159 -0.5491 0.0208 5.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1550 -60.8819 -59.9138 3.6559 0.0384 -0.3910

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