GENERAL INFO

Title: 000219240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N2
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: -1646.54407444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 2.0247 2.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1013 -119.7271 -130.1401 10.4587 -0.0025 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1646.54407661 Eh
Zero-point correction 0.255322 Eh
Thermal correction to Energy 0.274452 Eh
Thermal correction to Enthalpy 0.275397 Eh
Thermal correction to Gibbs Free Energy 0.204849 Eh
Sum of electronic and zero-point Energies -1646.288754 Eh
Sum of electronic and thermal Energies -1646.269624 Eh
Sum of electronic and thermal Enthalpies -1646.268680 Eh
Sum of electronic and thermal Free Energies -1646.339228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 2.0247 2.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6045 -119.2244 -129.2783 9.4522 -0.0021 -0.0012

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