GENERAL INFO

Title: 000284581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN3O4
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: -1578.50553548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8034 1.1766 0.0660 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2573 -158.0507 -159.2640 -5.1225 -3.5247 4.4288

JOB |

Energies

Energy Value Units
SCF Done: -1578.50553375 Eh
Zero-point correction 0.257460 Eh
Thermal correction to Energy 0.279720 Eh
Thermal correction to Enthalpy 0.280665 Eh
Thermal correction to Gibbs Free Energy 0.200753 Eh
Sum of electronic and zero-point Energies -1578.248074 Eh
Sum of electronic and thermal Energies -1578.225813 Eh
Sum of electronic and thermal Enthalpies -1578.224869 Eh
Sum of electronic and thermal Free Energies -1578.304781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8786 0.4073 -0.8038 3.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3553 -162.8034 -154.8108 -1.7523 -4.7769 1.0200

Report data Creative Commons License
This HTML file Creative Commons License