GENERAL INFO

Title: 000244221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O
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: -1571.88270573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 3.5727 -3.0040 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8293 -116.4256 -122.4736 -14.4928 7.6695 3.3478

JOB |

Energies

Energy Value Units
SCF Done: -1571.88265804 Eh
Zero-point correction 0.201534 Eh
Thermal correction to Energy 0.217235 Eh
Thermal correction to Enthalpy 0.218179 Eh
Thermal correction to Gibbs Free Energy 0.155674 Eh
Sum of electronic and zero-point Energies -1571.681124 Eh
Sum of electronic and thermal Energies -1571.665423 Eh
Sum of electronic and thermal Enthalpies -1571.664479 Eh
Sum of electronic and thermal Free Energies -1571.726984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1467 -4.6816 0.3985 4.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0353 -117.1285 -117.5084 18.5430 1.8644 1.9286

Report data Creative Commons License
This HTML file Creative Commons License