GENERAL INFO

Title: 000134255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1202.03134055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6599 1.9414 0.0108 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0300 -107.7299 -122.5325 -2.3465 4.1963 1.2774

JOB |

Energies

Energy Value Units
SCF Done: -1202.03135854 Eh
Zero-point correction 0.234609 Eh
Thermal correction to Energy 0.250481 Eh
Thermal correction to Enthalpy 0.251425 Eh
Thermal correction to Gibbs Free Energy 0.189211 Eh
Sum of electronic and zero-point Energies -1201.796749 Eh
Sum of electronic and thermal Energies -1201.780877 Eh
Sum of electronic and thermal Enthalpies -1201.779933 Eh
Sum of electronic and thermal Free Energies -1201.842148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -1.9091 0.0839 2.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3589 -106.8571 -122.8855 2.2774 -3.4238 -0.0034

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