GENERAL INFO

Title: 000143877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -923.687177059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4720 0.5038 1.8281 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9277 -82.2254 -73.6559 -7.6068 -5.0784 2.3186

JOB |

Energies

Energy Value Units
SCF Done: -923.687173836 Eh
Zero-point correction 0.218202 Eh
Thermal correction to Energy 0.232120 Eh
Thermal correction to Enthalpy 0.233064 Eh
Thermal correction to Gibbs Free Energy 0.173783 Eh
Sum of electronic and zero-point Energies -923.468971 Eh
Sum of electronic and thermal Energies -923.455054 Eh
Sum of electronic and thermal Enthalpies -923.454110 Eh
Sum of electronic and thermal Free Energies -923.513391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5194 -0.4972 1.7913 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9882 -80.6391 -73.8045 -8.1999 3.7595 -3.4122

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