GENERAL INFO

Title: 000236487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl2N
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: -1435.51530843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.8819 -0.0006 4.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4076 -86.7346 -105.6079 -0.0006 -0.0007 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1435.51530843 Eh
Zero-point correction 0.154582 Eh
Thermal correction to Energy 0.166210 Eh
Thermal correction to Enthalpy 0.167154 Eh
Thermal correction to Gibbs Free Energy 0.116123 Eh
Sum of electronic and zero-point Energies -1435.360727 Eh
Sum of electronic and thermal Energies -1435.349099 Eh
Sum of electronic and thermal Enthalpies -1435.348155 Eh
Sum of electronic and thermal Free Energies -1435.399185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8819 0.0006 4.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4075 -83.5224 -105.6079 0.0000 -0.0007 0.0024

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