GENERAL INFO

Title: 000108653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 2 O 1
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: -1144.63110550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0798 -0.1743 -0.0359 1.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6700 -106.2545 -107.0899 -20.3452 -4.4873 -4.4108

JOB |

Energies

Energy Value Units
SCF Done: -1144.63110408 Eh
Zero-point correction 0.190234 Eh
Thermal correction to Energy 0.203480 Eh
Thermal correction to Enthalpy 0.204424 Eh
Thermal correction to Gibbs Free Energy 0.149551 Eh
Sum of electronic and zero-point Energies -1144.440870 Eh
Sum of electronic and thermal Energies -1144.427624 Eh
Sum of electronic and thermal Enthalpies -1144.426680 Eh
Sum of electronic and thermal Free Energies -1144.481553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 0.3820 0.0482 1.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7139 -98.2325 -106.5172 21.5895 4.4538 -3.2197

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