GENERAL INFO

Title: 000093683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.142856141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0314 -1.1618 -1.2692 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4098 -74.8516 -80.7698 1.8425 -1.9152 4.5175

JOB |

Energies

Energy Value Units
SCF Done: -958.142874930 Eh
Zero-point correction 0.157719 Eh
Thermal correction to Energy 0.169592 Eh
Thermal correction to Enthalpy 0.170536 Eh
Thermal correction to Gibbs Free Energy 0.117311 Eh
Sum of electronic and zero-point Energies -957.985156 Eh
Sum of electronic and thermal Energies -957.973283 Eh
Sum of electronic and thermal Enthalpies -957.972339 Eh
Sum of electronic and thermal Free Energies -958.025564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -1.2838 -1.1460 1.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3321 -73.5987 -81.5891 1.3621 -1.8737 4.1207

Report data Creative Commons License
This HTML file Creative Commons License