GENERAL INFO

Title: 000279503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175368
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: -1203.72323208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1803 7.9058 0.6237 8.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6821 -110.3481 -114.7749 -5.9902 -2.4466 1.2633

JOB |

Energies

Energy Value Units
SCF Done: -1203.72324252 Eh
Zero-point correction 0.205815 Eh
Thermal correction to Energy 0.220462 Eh
Thermal correction to Enthalpy 0.221407 Eh
Thermal correction to Gibbs Free Energy 0.163860 Eh
Sum of electronic and zero-point Energies -1203.517428 Eh
Sum of electronic and thermal Energies -1203.502780 Eh
Sum of electronic and thermal Enthalpies -1203.501836 Eh
Sum of electronic and thermal Free Energies -1203.559382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0450 -7.9664 0.0032 8.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2110 -107.0691 -115.0537 6.1323 -0.0094 -0.0200

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