GENERAL INFO

Title: 000226038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2
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: -1031.34122208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5680 -0.0583 -1.9158 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6407 -98.6354 -88.7174 -2.6429 -8.8646 2.2003

JOB |

Energies

Energy Value Units
SCF Done: -1031.34121839 Eh
Zero-point correction 0.177022 Eh
Thermal correction to Energy 0.189377 Eh
Thermal correction to Enthalpy 0.190321 Eh
Thermal correction to Gibbs Free Energy 0.136341 Eh
Sum of electronic and zero-point Energies -1031.164197 Eh
Sum of electronic and thermal Energies -1031.151841 Eh
Sum of electronic and thermal Enthalpies -1031.150897 Eh
Sum of electronic and thermal Free Energies -1031.204877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8328 1.6651 -0.0007 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0211 -84.4365 -99.0939 -9.5380 0.0817 0.0990

Report data Creative Commons License
This HTML file Creative Commons License