GENERAL INFO

Title: 000049831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 N 2
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: -1528.84137118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7828 4.5216 -0.3123 5.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8452 -99.4210 -117.1028 2.8156 -0.1193 -0.8949

JOB |

Energies

Energy Value Units
SCF Done: -1528.84135451 Eh
Zero-point correction 0.176234 Eh
Thermal correction to Energy 0.189753 Eh
Thermal correction to Enthalpy 0.190697 Eh
Thermal correction to Gibbs Free Energy 0.134043 Eh
Sum of electronic and zero-point Energies -1528.665121 Eh
Sum of electronic and thermal Energies -1528.651602 Eh
Sum of electronic and thermal Enthalpies -1528.650658 Eh
Sum of electronic and thermal Free Energies -1528.707311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9786 -4.4062 0.0132 5.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8818 -98.2949 -117.1473 1.2086 -0.0318 -0.0301

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