GENERAL INFO

Title: 000247903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O
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: -1343.57278107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3541 2.9404 0.0439 3.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4303 -72.3014 -86.5717 -4.9472 -0.3147 0.4136

JOB |

Energies

Energy Value Units
SCF Done: -1343.57279298 Eh
Zero-point correction 0.164580 Eh
Thermal correction to Energy 0.177257 Eh
Thermal correction to Enthalpy 0.178201 Eh
Thermal correction to Gibbs Free Energy 0.125414 Eh
Sum of electronic and zero-point Energies -1343.408213 Eh
Sum of electronic and thermal Energies -1343.395536 Eh
Sum of electronic and thermal Enthalpies -1343.394592 Eh
Sum of electronic and thermal Free Energies -1343.447379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5716 3.4234 -0.0027 3.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5960 -69.5268 -86.5784 0.2757 0.0060 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License