GENERAL INFO

Title: 000019204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 3 N 3
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: -2198.09268925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6774 4.4611 -0.1773 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3780 -151.0807 -158.3857 -3.4025 0.4842 -1.1650

JOB |

Energies

Energy Value Units
SCF Done: -2198.09265501 Eh
Zero-point correction 0.246978 Eh
Thermal correction to Energy 0.265998 Eh
Thermal correction to Enthalpy 0.266942 Eh
Thermal correction to Gibbs Free Energy 0.197626 Eh
Sum of electronic and zero-point Energies -2197.845677 Eh
Sum of electronic and thermal Energies -2197.826657 Eh
Sum of electronic and thermal Enthalpies -2197.825713 Eh
Sum of electronic and thermal Free Energies -2197.895029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5616 4.0172 -0.2155 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8123 -143.5700 -158.5609 6.6527 0.0918 0.7604

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