GENERAL INFO

Title: 000030815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 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: -899.043416220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1205 -4.8469 0.0008 4.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1941 -64.7424 -74.2659 9.1415 -0.0022 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -899.043329413 Eh
Zero-point correction 0.142633 Eh
Thermal correction to Energy 0.152959 Eh
Thermal correction to Enthalpy 0.153903 Eh
Thermal correction to Gibbs Free Energy 0.106253 Eh
Sum of electronic and zero-point Energies -898.900696 Eh
Sum of electronic and thermal Energies -898.890371 Eh
Sum of electronic and thermal Enthalpies -898.889427 Eh
Sum of electronic and thermal Free Energies -898.937076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6549 4.6917 0.0008 4.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8014 -66.7847 -74.2644 12.2294 0.0023 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License