GENERAL INFO

Title: 000232824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3
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: -1280.01774279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7179 0.6804 0.5478 4.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4709 -126.7344 -119.0459 17.4813 -4.9239 5.3072

JOB |

Energies

Energy Value Units
SCF Done: -1280.01775266 Eh
Zero-point correction 0.225702 Eh
Thermal correction to Energy 0.243093 Eh
Thermal correction to Enthalpy 0.244038 Eh
Thermal correction to Gibbs Free Energy 0.178285 Eh
Sum of electronic and zero-point Energies -1279.792050 Eh
Sum of electronic and thermal Energies -1279.774659 Eh
Sum of electronic and thermal Enthalpies -1279.773715 Eh
Sum of electronic and thermal Free Energies -1279.839468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7430 0.4577 -0.5611 4.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0591 -124.9141 -118.8328 -18.4417 -6.1373 -5.1531

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