GENERAL INFO

Title: 000070304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 2
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: -918.887497023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2790 -0.0016 0.5602 4.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4323 -62.3798 -77.9956 0.0015 3.3902 0.0174

JOB |

Energies

Energy Value Units
SCF Done: -918.887516658 Eh
Zero-point correction 0.128632 Eh
Thermal correction to Energy 0.137550 Eh
Thermal correction to Enthalpy 0.138494 Eh
Thermal correction to Gibbs Free Energy 0.093240 Eh
Sum of electronic and zero-point Energies -918.758885 Eh
Sum of electronic and thermal Energies -918.749967 Eh
Sum of electronic and thermal Enthalpies -918.749023 Eh
Sum of electronic and thermal Free Energies -918.794276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2541 0.0024 -0.7266 4.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3119 -62.3794 -78.2615 -0.0014 -2.7941 0.0192

Report data Creative Commons License
This HTML file Creative Commons License