GENERAL INFO

Title: 000288036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184458
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: -1278.88495861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1797 -1.9768 -1.9245 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3811 -109.0606 -110.7422 3.7222 3.7381 -3.2684

JOB |

Energies

Energy Value Units
SCF Done: -1278.88492098 Eh
Zero-point correction 0.208282 Eh
Thermal correction to Energy 0.224692 Eh
Thermal correction to Enthalpy 0.225636 Eh
Thermal correction to Gibbs Free Energy 0.162234 Eh
Sum of electronic and zero-point Energies -1278.676639 Eh
Sum of electronic and thermal Energies -1278.660229 Eh
Sum of electronic and thermal Enthalpies -1278.659285 Eh
Sum of electronic and thermal Free Energies -1278.722687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3503 -0.5164 2.5628 3.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0482 -106.3823 -113.9944 -0.9804 5.6532 -0.4042

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