GENERAL INFO

Title: 000087282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 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: -1200.81798851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0255 -0.0914 3.2099 5.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9566 -120.5591 -123.2262 4.7217 -3.7152 8.4185

JOB |

Energies

Energy Value Units
SCF Done: -1200.81800322 Eh
Zero-point correction 0.211311 Eh
Thermal correction to Energy 0.226770 Eh
Thermal correction to Enthalpy 0.227715 Eh
Thermal correction to Gibbs Free Energy 0.166770 Eh
Sum of electronic and zero-point Energies -1200.606692 Eh
Sum of electronic and thermal Energies -1200.591233 Eh
Sum of electronic and thermal Enthalpies -1200.590289 Eh
Sum of electronic and thermal Free Energies -1200.651233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9943 -0.9421 3.1100 5.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5311 -122.8645 -120.3601 6.4790 -4.4404 8.2826

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