GENERAL INFO

Title: 000068665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 O 3
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: -1225.95272925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8827 -3.7227 1.8744 4.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8291 -104.8884 -116.6665 3.3724 -7.6572 2.8515

JOB |

Energies

Energy Value Units
SCF Done: -1225.95267714 Eh
Zero-point correction 0.235280 Eh
Thermal correction to Energy 0.252403 Eh
Thermal correction to Enthalpy 0.253347 Eh
Thermal correction to Gibbs Free Energy 0.188512 Eh
Sum of electronic and zero-point Energies -1225.717397 Eh
Sum of electronic and thermal Energies -1225.700274 Eh
Sum of electronic and thermal Enthalpies -1225.699330 Eh
Sum of electronic and thermal Free Energies -1225.764165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8606 -3.7354 -1.8714 4.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6648 -102.3711 -117.8996 -3.7379 -5.8974 -2.2456

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