GENERAL INFO

Title: 000221873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO3
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: -1278.88981847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9268 -0.5338 1.3491 5.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6740 -110.7632 -117.8611 4.1859 -10.9159 -4.8113

JOB |

Energies

Energy Value Units
SCF Done: -1278.88982042 Eh
Zero-point correction 0.209094 Eh
Thermal correction to Energy 0.225095 Eh
Thermal correction to Enthalpy 0.226039 Eh
Thermal correction to Gibbs Free Energy 0.163398 Eh
Sum of electronic and zero-point Energies -1278.680727 Eh
Sum of electronic and thermal Energies -1278.664725 Eh
Sum of electronic and thermal Enthalpies -1278.663781 Eh
Sum of electronic and thermal Free Energies -1278.726423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7946 1.8194 -0.2776 5.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5499 -107.2524 -120.7804 -10.0219 4.3393 2.9650

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