GENERAL INFO

Title: 000221888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O2
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: -1456.77927336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3762 2.5833 0.0016 4.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3405 -96.8943 -96.4493 -1.7295 -0.0024 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1456.77927340 Eh
Zero-point correction 0.176260 Eh
Thermal correction to Energy 0.190736 Eh
Thermal correction to Enthalpy 0.191680 Eh
Thermal correction to Gibbs Free Energy 0.131954 Eh
Sum of electronic and zero-point Energies -1456.603014 Eh
Sum of electronic and thermal Energies -1456.588538 Eh
Sum of electronic and thermal Enthalpies -1456.587593 Eh
Sum of electronic and thermal Free Energies -1456.647319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3982 -2.5541 0.0000 4.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9040 -96.9041 -96.4492 -2.9836 0.0001 0.0002

Report data Creative Commons License
This HTML file Creative Commons License