GENERAL INFO

Title: 000211765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2
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: -1070.63882567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3215 -0.2233 -1.0484 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4740 -102.0208 -95.0833 3.4870 -5.1517 0.3159

JOB |

Energies

Energy Value Units
SCF Done: -1070.63884945 Eh
Zero-point correction 0.206575 Eh
Thermal correction to Energy 0.220276 Eh
Thermal correction to Enthalpy 0.221220 Eh
Thermal correction to Gibbs Free Energy 0.164205 Eh
Sum of electronic and zero-point Energies -1070.432274 Eh
Sum of electronic and thermal Energies -1070.418574 Eh
Sum of electronic and thermal Enthalpies -1070.417629 Eh
Sum of electronic and thermal Free Energies -1070.474645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4157 0.6352 -0.6982 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3425 -95.1911 -100.4353 8.4835 1.0369 -2.4472

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