GENERAL INFO

Title: 000127988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 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: -1470.44758678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0599 3.3739 0.0002 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4633 -89.6468 -96.2303 -12.4071 0.0029 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1470.44757599 Eh
Zero-point correction 0.122014 Eh
Thermal correction to Energy 0.133923 Eh
Thermal correction to Enthalpy 0.134867 Eh
Thermal correction to Gibbs Free Energy 0.082827 Eh
Sum of electronic and zero-point Energies -1470.325562 Eh
Sum of electronic and thermal Energies -1470.313653 Eh
Sum of electronic and thermal Enthalpies -1470.312709 Eh
Sum of electronic and thermal Free Energies -1470.364749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9774 -3.3985 0.0002 3.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2911 -88.3404 -96.2303 -13.6716 -0.0029 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License