GENERAL INFO

Title: 000081867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 N 1 O 2
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: -1202.54258804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1725 -0.0002 0.0001 5.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4553 -112.5460 -111.2912 -0.0012 -0.0004 5.5096

JOB |

Energies

Energy Value Units
SCF Done: -1202.54258892 Eh
Zero-point correction 0.182533 Eh
Thermal correction to Energy 0.196580 Eh
Thermal correction to Enthalpy 0.197524 Eh
Thermal correction to Gibbs Free Energy 0.140350 Eh
Sum of electronic and zero-point Energies -1202.360056 Eh
Sum of electronic and thermal Energies -1202.346009 Eh
Sum of electronic and thermal Enthalpies -1202.345065 Eh
Sum of electronic and thermal Free Energies -1202.402239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1725 0.0000 -0.0001 5.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7829 -112.4150 -111.4222 -0.0004 -0.0011 5.5231

Report data Creative Commons License
This HTML file Creative Commons License