GENERAL INFO

Title: 000265746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2N2O
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: -1641.92903877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1586 -4.5293 -0.8740 4.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1702 -129.3628 -121.5316 11.5754 4.1660 1.1418

JOB |

Energies

Energy Value Units
SCF Done: -1641.92908195 Eh
Zero-point correction 0.181414 Eh
Thermal correction to Energy 0.198220 Eh
Thermal correction to Enthalpy 0.199165 Eh
Thermal correction to Gibbs Free Energy 0.135232 Eh
Sum of electronic and zero-point Energies -1641.747668 Eh
Sum of electronic and thermal Energies -1641.730861 Eh
Sum of electronic and thermal Enthalpies -1641.729917 Eh
Sum of electronic and thermal Free Energies -1641.793850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0773 -4.5970 -0.4052 4.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3295 -127.5844 -122.7807 -12.7547 0.7029 -2.7081

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