GENERAL INFO

Title: 000231842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O2
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: -1219.64925237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5232 0.2042 0.0010 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3691 -113.1280 -104.1643 -7.7074 0.0111 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1219.64925606 Eh
Zero-point correction 0.190533 Eh
Thermal correction to Energy 0.205043 Eh
Thermal correction to Enthalpy 0.205987 Eh
Thermal correction to Gibbs Free Energy 0.146289 Eh
Sum of electronic and zero-point Energies -1219.458723 Eh
Sum of electronic and thermal Energies -1219.444214 Eh
Sum of electronic and thermal Enthalpies -1219.443269 Eh
Sum of electronic and thermal Free Energies -1219.502967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5172 -0.3035 0.0006 4.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8114 -112.6832 -104.1643 -8.1708 0.0024 0.0143

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