GENERAL INFO

Title: 000252076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO2
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: -1203.69429141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6024 -0.8295 -0.0182 2.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1415 -123.6106 -115.5303 13.2917 0.3219 -0.2344

JOB |

Energies

Energy Value Units
SCF Done: -1203.69428084 Eh
Zero-point correction 0.202419 Eh
Thermal correction to Energy 0.217617 Eh
Thermal correction to Enthalpy 0.218562 Eh
Thermal correction to Gibbs Free Energy 0.157577 Eh
Sum of electronic and zero-point Energies -1203.491862 Eh
Sum of electronic and thermal Energies -1203.476663 Eh
Sum of electronic and thermal Enthalpies -1203.475719 Eh
Sum of electronic and thermal Free Energies -1203.536704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6667 -0.5935 -0.0314 2.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4566 -125.5019 -115.5236 10.8698 0.2060 0.0254

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