GENERAL INFO

Title: 000042887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 O 1
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: -1112.50776507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6798 1.8398 0.0054 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0692 -101.2560 -109.4209 4.6045 -0.4163 -3.8384

JOB |

Energies

Energy Value Units
SCF Done: -1112.50774981 Eh
Zero-point correction 0.210833 Eh
Thermal correction to Energy 0.225496 Eh
Thermal correction to Enthalpy 0.226440 Eh
Thermal correction to Gibbs Free Energy 0.166506 Eh
Sum of electronic and zero-point Energies -1112.296917 Eh
Sum of electronic and thermal Energies -1112.282254 Eh
Sum of electronic and thermal Enthalpies -1112.281310 Eh
Sum of electronic and thermal Free Energies -1112.341244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5767 -2.0132 0.2868 4.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5945 -101.2419 -110.3393 4.0023 0.0453 2.6466

Report data Creative Commons License
This HTML file Creative Commons License