GENERAL INFO

Title: 000278041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177265
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: -1144.64825977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1115 -1.1972 0.0066 5.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3508 -110.9766 -110.9233 -10.0581 0.0650 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1144.64825788 Eh
Zero-point correction 0.191155 Eh
Thermal correction to Energy 0.204656 Eh
Thermal correction to Enthalpy 0.205600 Eh
Thermal correction to Gibbs Free Energy 0.150484 Eh
Sum of electronic and zero-point Energies -1144.457103 Eh
Sum of electronic and thermal Energies -1144.443602 Eh
Sum of electronic and thermal Enthalpies -1144.442658 Eh
Sum of electronic and thermal Free Energies -1144.497774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9550 -1.7356 0.0088 5.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2185 -113.4753 -110.9232 -6.4392 -0.0268 0.0092

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