GENERAL INFO

Title: 000031997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1125.92242134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 -0.1519 -3.0296 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5263 -99.3780 -104.2314 -12.0159 -3.9752 6.5919

JOB |

Energies

Energy Value Units
SCF Done: -1125.92246549 Eh
Zero-point correction 0.221792 Eh
Thermal correction to Energy 0.237248 Eh
Thermal correction to Enthalpy 0.238192 Eh
Thermal correction to Gibbs Free Energy 0.177511 Eh
Sum of electronic and zero-point Energies -1125.700674 Eh
Sum of electronic and thermal Energies -1125.685217 Eh
Sum of electronic and thermal Enthalpies -1125.684273 Eh
Sum of electronic and thermal Free Energies -1125.744955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3118 -0.6818 2.9449 3.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7621 -95.9291 -107.0687 11.7671 -2.4717 -4.6145

Report data Creative Commons License
This HTML file Creative Commons License