GENERAL INFO

Title: 000298731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO3
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: -1224.75097437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0869 0.0003 -0.1695 3.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5687 -94.5295 -119.5894 0.0040 -0.9380 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -1224.75097368 Eh
Zero-point correction 0.212832 Eh
Thermal correction to Energy 0.228091 Eh
Thermal correction to Enthalpy 0.229035 Eh
Thermal correction to Gibbs Free Energy 0.164503 Eh
Sum of electronic and zero-point Energies -1224.538142 Eh
Sum of electronic and thermal Energies -1224.522883 Eh
Sum of electronic and thermal Enthalpies -1224.521939 Eh
Sum of electronic and thermal Free Energies -1224.586470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0862 0.0000 -0.1820 3.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6389 -94.5295 -119.5866 0.0028 0.7077 0.0007

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