GENERAL INFO

Title: 000258201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17ClO2
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: -924.847534681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7704 -0.2530 -0.3197 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0986 -81.3843 -71.7229 -2.3126 -1.4576 2.4215

JOB |

Energies

Energy Value Units
SCF Done: -924.847516465 Eh
Zero-point correction 0.240544 Eh
Thermal correction to Energy 0.254847 Eh
Thermal correction to Enthalpy 0.255792 Eh
Thermal correction to Gibbs Free Energy 0.196814 Eh
Sum of electronic and zero-point Energies -924.606973 Eh
Sum of electronic and thermal Energies -924.592669 Eh
Sum of electronic and thermal Enthalpies -924.591725 Eh
Sum of electronic and thermal Free Energies -924.650702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7831 0.0196 -0.3474 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6693 -82.2570 -71.4285 -2.2859 -1.8856 1.6407

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