GENERAL INFO

Title: 000247332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2O
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: -1495.78500949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9907 -0.9382 0.4100 1.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0850 -103.0726 -102.7072 1.2425 12.0106 4.6474

JOB |

Energies

Energy Value Units
SCF Done: -1495.78499391 Eh
Zero-point correction 0.190401 Eh
Thermal correction to Energy 0.204700 Eh
Thermal correction to Enthalpy 0.205644 Eh
Thermal correction to Gibbs Free Energy 0.146882 Eh
Sum of electronic and zero-point Energies -1495.594593 Eh
Sum of electronic and thermal Energies -1495.580294 Eh
Sum of electronic and thermal Enthalpies -1495.579350 Eh
Sum of electronic and thermal Free Energies -1495.638112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 -0.8995 0.3621 1.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3339 -102.8921 -101.6192 1.7489 11.6755 4.0763

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