GENERAL INFO

Title: 000041136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1829.22610299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8499 -7.4892 -2.1386 8.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0272 -135.5924 -135.6886 -1.1235 17.2545 0.5601

JOB |

Energies

Energy Value Units
SCF Done: -1829.22603653 Eh
Zero-point correction 0.188867 Eh
Thermal correction to Energy 0.207402 Eh
Thermal correction to Enthalpy 0.208346 Eh
Thermal correction to Gibbs Free Energy 0.137402 Eh
Sum of electronic and zero-point Energies -1829.037169 Eh
Sum of electronic and thermal Energies -1829.018635 Eh
Sum of electronic and thermal Enthalpies -1829.017690 Eh
Sum of electronic and thermal Free Energies -1829.088634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7555 -6.5057 3.7639 8.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9921 -135.8031 -134.7557 14.1965 8.6177 1.6964

Report data Creative Commons License
This HTML file Creative Commons License