GENERAL INFO

Title: 000285019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179458
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: -1203.61701655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4967 -2.3966 -0.5783 7.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2681 -104.1979 -114.9095 2.8782 0.7321 3.1868

JOB |

Energies

Energy Value Units
SCF Done: -1203.61703597 Eh
Zero-point correction 0.202979 Eh
Thermal correction to Energy 0.218329 Eh
Thermal correction to Enthalpy 0.219273 Eh
Thermal correction to Gibbs Free Energy 0.157502 Eh
Sum of electronic and zero-point Energies -1203.414057 Eh
Sum of electronic and thermal Energies -1203.398707 Eh
Sum of electronic and thermal Enthalpies -1203.397763 Eh
Sum of electronic and thermal Free Energies -1203.459534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3238 -2.9402 0.0075 7.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1393 -101.7315 -115.7921 -2.0406 -0.0108 0.0430

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