GENERAL INFO

Title: 000278040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O
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: -1144.65761655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6927 -2.1983 -0.0005 7.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4125 -110.7220 -110.8319 1.5689 0.0016 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1144.65767428 Eh
Zero-point correction 0.191203 Eh
Thermal correction to Energy 0.204633 Eh
Thermal correction to Enthalpy 0.205577 Eh
Thermal correction to Gibbs Free Energy 0.151227 Eh
Sum of electronic and zero-point Energies -1144.466472 Eh
Sum of electronic and thermal Energies -1144.453042 Eh
Sum of electronic and thermal Enthalpies -1144.452097 Eh
Sum of electronic and thermal Free Energies -1144.506447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2786 -3.1951 0.0005 7.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3232 -110.4004 -110.8356 -6.7317 0.0020 0.0005

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