GENERAL INFO

Title: 000071013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 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: -1014.17258068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3518 0.0000 0.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2467 -91.2223 -98.4724 0.0001 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1014.17258068 Eh
Zero-point correction 0.169267 Eh
Thermal correction to Energy 0.180074 Eh
Thermal correction to Enthalpy 0.181018 Eh
Thermal correction to Gibbs Free Energy 0.132372 Eh
Sum of electronic and zero-point Energies -1014.003313 Eh
Sum of electronic and thermal Energies -1013.992506 Eh
Sum of electronic and thermal Enthalpies -1013.991562 Eh
Sum of electronic and thermal Free Energies -1014.040208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3518 0.0000 0.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2468 -91.4228 -98.4724 0.0000 -0.0001 -0.0001

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