GENERAL INFO

Title: 000097387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 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: -954.347770965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7684 0.3214 0.2154 0.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6430 -56.1088 -80.8224 -0.5234 -0.4307 -4.4016

JOB |

Energies

Energy Value Units
SCF Done: -954.347746547 Eh
Zero-point correction 0.159910 Eh
Thermal correction to Energy 0.171531 Eh
Thermal correction to Enthalpy 0.172475 Eh
Thermal correction to Gibbs Free Energy 0.121342 Eh
Sum of electronic and zero-point Energies -954.187837 Eh
Sum of electronic and thermal Energies -954.176216 Eh
Sum of electronic and thermal Enthalpies -954.175271 Eh
Sum of electronic and thermal Free Energies -954.226405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8123 -0.1087 0.2623 0.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5953 -57.1421 -81.6967 -7.3775 0.2146 0.6679

Report data Creative Commons License
This HTML file Creative Commons License