GENERAL INFO

Title: 000023605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -934.390265283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5289 -0.2865 -0.0166 5.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9927 -70.5831 -80.3847 2.6139 0.7552 1.9910

JOB |

Energies

Energy Value Units
SCF Done: -934.390240598 Eh
Zero-point correction 0.168968 Eh
Thermal correction to Energy 0.181235 Eh
Thermal correction to Enthalpy 0.182179 Eh
Thermal correction to Gibbs Free Energy 0.128942 Eh
Sum of electronic and zero-point Energies -934.221272 Eh
Sum of electronic and thermal Energies -934.209006 Eh
Sum of electronic and thermal Enthalpies -934.208061 Eh
Sum of electronic and thermal Free Energies -934.261298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5333 -0.1897 0.0119 5.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5369 -70.2910 -80.7692 -2.6638 0.0474 -0.0114

Report data Creative Commons License
This HTML file Creative Commons License