GENERAL INFO

Title: 000082523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -2099.44478078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0003 0.0003 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1791 -158.8598 -178.6004 -25.9042 7.3662 -1.3641

JOB |

Energies

Energy Value Units
SCF Done: -2099.44477249 Eh
Zero-point correction 0.298959 Eh
Thermal correction to Energy 0.323428 Eh
Thermal correction to Enthalpy 0.324372 Eh
Thermal correction to Gibbs Free Energy 0.242240 Eh
Sum of electronic and zero-point Energies -2099.145814 Eh
Sum of electronic and thermal Energies -2099.121345 Eh
Sum of electronic and thermal Enthalpies -2099.120400 Eh
Sum of electronic and thermal Free Energies -2099.202533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0001 -0.0003 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8760 -154.4496 -178.3218 25.9330 -4.3814 0.0038

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