GENERAL INFO

Title: 000233858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138432
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: -1278.88594634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5717 0.4957 1.1241 2.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5192 -110.1505 -118.9778 2.2916 -6.0600 5.3536

JOB |

Energies

Energy Value Units
SCF Done: -1278.88593975 Eh
Zero-point correction 0.208773 Eh
Thermal correction to Energy 0.224822 Eh
Thermal correction to Enthalpy 0.225766 Eh
Thermal correction to Gibbs Free Energy 0.163425 Eh
Sum of electronic and zero-point Energies -1278.677166 Eh
Sum of electronic and thermal Energies -1278.661118 Eh
Sum of electronic and thermal Enthalpies -1278.660173 Eh
Sum of electronic and thermal Free Energies -1278.722515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5158 1.3265 -0.1831 2.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7824 -111.0562 -118.7296 3.9595 -4.5174 5.8840

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