GENERAL INFO

Title: 000104607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 3 O 1
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: -1164.24449572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0866 0.5198 0.0004 0.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2739 -104.4363 -107.1509 -7.0682 -0.0143 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1164.24451480 Eh
Zero-point correction 0.247566 Eh
Thermal correction to Energy 0.262165 Eh
Thermal correction to Enthalpy 0.263109 Eh
Thermal correction to Gibbs Free Energy 0.205153 Eh
Sum of electronic and zero-point Energies -1163.996949 Eh
Sum of electronic and thermal Energies -1163.982350 Eh
Sum of electronic and thermal Enthalpies -1163.981405 Eh
Sum of electronic and thermal Free Energies -1164.039362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 -0.5159 -0.0003 0.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8445 -103.9927 -107.1505 6.4279 0.0079 0.0107

Report data Creative Commons License
This HTML file Creative Commons License