GENERAL INFO

Title: 000223479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.63010705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5366 -3.4949 0.6136 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6205 -108.1981 -104.6744 2.5849 4.6129 1.3847

JOB |

Energies

Energy Value Units
SCF Done: -1149.63010601 Eh
Zero-point correction 0.208781 Eh
Thermal correction to Energy 0.223585 Eh
Thermal correction to Enthalpy 0.224529 Eh
Thermal correction to Gibbs Free Energy 0.165884 Eh
Sum of electronic and zero-point Energies -1149.421325 Eh
Sum of electronic and thermal Energies -1149.406521 Eh
Sum of electronic and thermal Enthalpies -1149.405577 Eh
Sum of electronic and thermal Free Energies -1149.464222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8097 -1.7196 -2.9528 3.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3456 -105.9633 -107.4217 -4.3821 2.4624 -2.2670

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