GENERAL INFO

Title: 000286445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178390
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: -1279.96394193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3866 -0.7546 1.4987 5.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8738 -113.1946 -120.2047 -0.5401 0.7630 -0.9059

JOB |

Energies

Energy Value Units
SCF Done: -1279.96394681 Eh
Zero-point correction 0.229424 Eh
Thermal correction to Energy 0.246364 Eh
Thermal correction to Enthalpy 0.247309 Eh
Thermal correction to Gibbs Free Energy 0.181858 Eh
Sum of electronic and zero-point Energies -1279.734523 Eh
Sum of electronic and thermal Energies -1279.717582 Eh
Sum of electronic and thermal Enthalpies -1279.716638 Eh
Sum of electronic and thermal Free Energies -1279.782089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3713 -0.9574 -1.4369 5.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0547 -113.0789 -120.1234 -0.4178 0.9916 1.4466

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