GENERAL INFO

Title: 000230149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23ClO2
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: -1156.80184139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4288 -3.6677 1.1162 4.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2419 -119.8948 -110.9045 -9.3838 5.0385 4.0728

JOB |

Energies

Energy Value Units
SCF Done: -1156.80198907 Eh
Zero-point correction 0.347071 Eh
Thermal correction to Energy 0.364507 Eh
Thermal correction to Enthalpy 0.365451 Eh
Thermal correction to Gibbs Free Energy 0.299173 Eh
Sum of electronic and zero-point Energies -1156.454918 Eh
Sum of electronic and thermal Energies -1156.437482 Eh
Sum of electronic and thermal Enthalpies -1156.436538 Eh
Sum of electronic and thermal Free Energies -1156.502816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4828 2.8475 -1.5710 4.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4036 -111.4299 -112.1646 7.7664 -7.3446 2.5444

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