GENERAL INFO

Title: 000287910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O
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: -1643.19310501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5999 -1.2810 2.8996 3.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7357 -128.0815 -118.8346 -0.1181 -5.4820 -2.0626

JOB |

Energies

Energy Value Units
SCF Done: -1643.19307794 Eh
Zero-point correction 0.205509 Eh
Thermal correction to Energy 0.222352 Eh
Thermal correction to Enthalpy 0.223296 Eh
Thermal correction to Gibbs Free Energy 0.157230 Eh
Sum of electronic and zero-point Energies -1642.987569 Eh
Sum of electronic and thermal Energies -1642.970726 Eh
Sum of electronic and thermal Enthalpies -1642.969781 Eh
Sum of electronic and thermal Free Energies -1643.035848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5367 3.0536 -0.8927 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2311 -119.5192 -128.8485 6.9937 -0.3892 -0.1826

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