GENERAL INFO

Title: 000274706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO3
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: -1471.52413059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4361 1.4962 3.7273 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1371 -136.9509 -153.4376 -10.0438 -6.4483 -4.5877

JOB |

Energies

Energy Value Units
SCF Done: -1471.52407343 Eh
Zero-point correction 0.279741 Eh
Thermal correction to Energy 0.300921 Eh
Thermal correction to Enthalpy 0.301865 Eh
Thermal correction to Gibbs Free Energy 0.227062 Eh
Sum of electronic and zero-point Energies -1471.244332 Eh
Sum of electronic and thermal Energies -1471.223152 Eh
Sum of electronic and thermal Enthalpies -1471.222208 Eh
Sum of electronic and thermal Free Energies -1471.297012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6199 1.2016 -3.7581 4.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1629 -132.6543 -153.5786 10.1814 -5.4913 3.6064

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