GENERAL INFO

Title: 000076695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Cl 2 N 1 O 4
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: -1810.88523810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6401 -3.1326 0.0065 4.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8857 -140.3832 -136.2198 30.0349 0.0001 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1810.88521699 Eh
Zero-point correction 0.156659 Eh
Thermal correction to Energy 0.172853 Eh
Thermal correction to Enthalpy 0.173797 Eh
Thermal correction to Gibbs Free Energy 0.111020 Eh
Sum of electronic and zero-point Energies -1810.728558 Eh
Sum of electronic and thermal Energies -1810.712364 Eh
Sum of electronic and thermal Enthalpies -1810.711420 Eh
Sum of electronic and thermal Free Energies -1810.774197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9546 -2.8391 0.0065 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9608 -133.0967 -136.2204 32.1732 -0.0003 -0.0149

Report data Creative Commons License
This HTML file Creative Commons License