GENERAL INFO

Title: 000075440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 8 Cl 2 N 2 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: -2095.86363066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3630 -205.2543 -173.3005 4.7237 -0.0020 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2095.86362660 Eh
Zero-point correction 0.234407 Eh
Thermal correction to Energy 0.255812 Eh
Thermal correction to Enthalpy 0.256756 Eh
Thermal correction to Gibbs Free Energy 0.182879 Eh
Sum of electronic and zero-point Energies -2095.629220 Eh
Sum of electronic and thermal Energies -2095.607815 Eh
Sum of electronic and thermal Enthalpies -2095.606871 Eh
Sum of electronic and thermal Free Energies -2095.680747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4745 -205.1482 -173.3014 -5.7102 -0.0018 0.0027

Report data Creative Commons License
This HTML file Creative Commons License