GENERAL INFO

Title: 000223486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131774
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: -1149.62212777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5952 -1.4822 0.0334 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5077 -105.9142 -109.0365 4.5957 9.0195 3.4357

JOB |

Energies

Energy Value Units
SCF Done: -1149.62207745 Eh
Zero-point correction 0.208579 Eh
Thermal correction to Energy 0.223806 Eh
Thermal correction to Enthalpy 0.224751 Eh
Thermal correction to Gibbs Free Energy 0.165075 Eh
Sum of electronic and zero-point Energies -1149.413499 Eh
Sum of electronic and thermal Energies -1149.398271 Eh
Sum of electronic and thermal Enthalpies -1149.397327 Eh
Sum of electronic and thermal Free Energies -1149.457002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5566 -1.3843 0.7486 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2555 -112.0399 -105.7813 1.3911 7.6698 -1.9453

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