GENERAL INFO

Title: 000027591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 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: -1436.68291223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3453 3.8782 0.0209 4.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1437 -94.6022 -103.7403 2.9397 -4.4630 4.4125

JOB |

Energies

Energy Value Units
SCF Done: -1436.68294061 Eh
Zero-point correction 0.175367 Eh
Thermal correction to Energy 0.188349 Eh
Thermal correction to Enthalpy 0.189293 Eh
Thermal correction to Gibbs Free Energy 0.133984 Eh
Sum of electronic and zero-point Energies -1436.507573 Eh
Sum of electronic and thermal Energies -1436.494592 Eh
Sum of electronic and thermal Enthalpies -1436.493647 Eh
Sum of electronic and thermal Free Energies -1436.548956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2193 -3.9190 0.0707 4.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9509 -91.7751 -103.9340 -3.3268 4.6783 3.9955

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