GENERAL INFO

Title: 000090988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 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: -1531.89990064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7191 -2.1765 2.4650 4.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9215 -98.9005 -104.2544 7.6788 -4.9625 3.3111

JOB |

Energies

Energy Value Units
SCF Done: -1531.89983241 Eh
Zero-point correction 0.179307 Eh
Thermal correction to Energy 0.195069 Eh
Thermal correction to Enthalpy 0.196013 Eh
Thermal correction to Gibbs Free Energy 0.133851 Eh
Sum of electronic and zero-point Energies -1531.720525 Eh
Sum of electronic and thermal Energies -1531.704763 Eh
Sum of electronic and thermal Enthalpies -1531.703819 Eh
Sum of electronic and thermal Free Energies -1531.765981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5152 -2.8096 -2.0978 4.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5900 -95.5876 -105.1466 -8.7903 -5.3723 -2.9358

Report data Creative Commons License
This HTML file Creative Commons License