GENERAL INFO

Title: 000245877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2O
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: -1535.03299430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0996 -0.8447 0.0409 3.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3537 -112.2253 -111.6610 7.5814 -1.2527 -3.6421

JOB |

Energies

Energy Value Units
SCF Done: -1535.03296779 Eh
Zero-point correction 0.218764 Eh
Thermal correction to Energy 0.234459 Eh
Thermal correction to Enthalpy 0.235403 Eh
Thermal correction to Gibbs Free Energy 0.173468 Eh
Sum of electronic and zero-point Energies -1534.814204 Eh
Sum of electronic and thermal Energies -1534.798509 Eh
Sum of electronic and thermal Enthalpies -1534.797565 Eh
Sum of electronic and thermal Free Energies -1534.859499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9048 -1.3448 -0.2778 3.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9180 -109.3150 -111.9682 -6.1124 0.3059 4.4614

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