GENERAL INFO

Title: 000161174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1414.66129307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3172 -0.2123 -2.9739 5.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6389 -89.1813 -95.3425 4.0449 -9.1456 3.3009

JOB |

Energies

Energy Value Units
SCF Done: -1414.66130836 Eh
Zero-point correction 0.158624 Eh
Thermal correction to Energy 0.171164 Eh
Thermal correction to Enthalpy 0.172108 Eh
Thermal correction to Gibbs Free Energy 0.118723 Eh
Sum of electronic and zero-point Energies -1414.502685 Eh
Sum of electronic and thermal Energies -1414.490144 Eh
Sum of electronic and thermal Enthalpies -1414.489200 Eh
Sum of electronic and thermal Free Energies -1414.542586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3679 1.8296 -2.2590 5.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3474 -87.3096 -95.7635 -4.1691 10.1803 1.9402

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