GENERAL INFO

Title: 000220320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO
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: -1052.43648163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6698 -2.4929 1.6706 4.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2307 -92.9173 -93.2565 -6.7066 5.7976 0.3214

JOB |

Energies

Energy Value Units
SCF Done: -1052.43649239 Eh
Zero-point correction 0.188018 Eh
Thermal correction to Energy 0.201225 Eh
Thermal correction to Enthalpy 0.202169 Eh
Thermal correction to Gibbs Free Energy 0.146662 Eh
Sum of electronic and zero-point Energies -1052.248474 Eh
Sum of electronic and thermal Energies -1052.235268 Eh
Sum of electronic and thermal Enthalpies -1052.234323 Eh
Sum of electronic and thermal Free Energies -1052.289830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8411 -2.1850 1.7164 4.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8680 -93.2445 -93.3365 -4.7375 5.6488 0.5668

Report data Creative Commons License
This HTML file Creative Commons License