GENERAL INFO

Title: 000249563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClO2
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: -1155.56647694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1131 0.1698 0.1327 2.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0493 -110.5975 -107.7468 1.5426 2.4937 2.8889

JOB |

Energies

Energy Value Units
SCF Done: -1155.56648119 Eh
Zero-point correction 0.319226 Eh
Thermal correction to Energy 0.339049 Eh
Thermal correction to Enthalpy 0.339993 Eh
Thermal correction to Gibbs Free Energy 0.266830 Eh
Sum of electronic and zero-point Energies -1155.247255 Eh
Sum of electronic and thermal Energies -1155.227432 Eh
Sum of electronic and thermal Enthalpies -1155.226488 Eh
Sum of electronic and thermal Free Energies -1155.299651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1209 -0.1028 0.0079 2.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0854 -105.5418 -112.4060 0.1050 0.3142 0.1269

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