GENERAL INFO

Title: 000278031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177270
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: -1144.65220486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1609 -3.9868 -0.0177 8.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5865 -96.4998 -110.7684 -2.4586 0.0554 0.0771

JOB |

Energies

Energy Value Units
SCF Done: -1144.65219339 Eh
Zero-point correction 0.190716 Eh
Thermal correction to Energy 0.204318 Eh
Thermal correction to Enthalpy 0.205262 Eh
Thermal correction to Gibbs Free Energy 0.150514 Eh
Sum of electronic and zero-point Energies -1144.461477 Eh
Sum of electronic and thermal Energies -1144.447876 Eh
Sum of electronic and thermal Enthalpies -1144.446932 Eh
Sum of electronic and thermal Free Energies -1144.501680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9791 -4.2969 0.0230 8.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6571 -97.3976 -110.7674 1.4702 0.0904 -0.0485

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