GENERAL INFO

Title: 000268412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N4
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: -1834.36815670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9194 -136.1994 -159.8417 14.3484 5.6230 5.9271

JOB |

Energies

Energy Value Units
SCF Done: -1834.36818809 Eh
Zero-point correction 0.324540 Eh
Thermal correction to Energy 0.346489 Eh
Thermal correction to Enthalpy 0.347433 Eh
Thermal correction to Gibbs Free Energy 0.269810 Eh
Sum of electronic and zero-point Energies -1834.043648 Eh
Sum of electronic and thermal Energies -1834.021699 Eh
Sum of electronic and thermal Enthalpies -1834.020755 Eh
Sum of electronic and thermal Free Energies -1834.098378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4807 -134.2919 -161.2051 -13.6060 -1.3740 0.1578

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