GENERAL INFO

Title: 000245992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O
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: -1183.81801841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0872 5.2694 -0.7579 6.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7639 -104.2333 -115.6668 -2.6881 1.1995 1.1523

JOB |

Energies

Energy Value Units
SCF Done: -1183.81801845 Eh
Zero-point correction 0.215239 Eh
Thermal correction to Energy 0.230800 Eh
Thermal correction to Enthalpy 0.231744 Eh
Thermal correction to Gibbs Free Energy 0.169626 Eh
Sum of electronic and zero-point Energies -1183.602779 Eh
Sum of electronic and thermal Energies -1183.587219 Eh
Sum of electronic and thermal Enthalpies -1183.586275 Eh
Sum of electronic and thermal Free Energies -1183.648392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1828 5.2031 -0.8181 6.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4850 -104.0804 -115.7392 -5.3015 1.4924 0.9604

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