GENERAL INFO

Title: 000117331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89595
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: -806.753535832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0097 0.3702 -1.6971 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3493 -59.4053 -61.9641 -0.3309 1.1338 -0.1120

JOB |

Energies

Energy Value Units
SCF Done: -806.753557891 Eh
Zero-point correction 0.138073 Eh
Thermal correction to Energy 0.149044 Eh
Thermal correction to Enthalpy 0.149988 Eh
Thermal correction to Gibbs Free Energy 0.101111 Eh
Sum of electronic and zero-point Energies -806.615485 Eh
Sum of electronic and thermal Energies -806.604514 Eh
Sum of electronic and thermal Enthalpies -806.603569 Eh
Sum of electronic and thermal Free Energies -806.652447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0514 0.1864 -1.6769 2.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1701 -59.2783 -61.8779 -0.9057 0.5660 -0.1274

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