GENERAL INFO

Title: 000062561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 8 Cl 8 N 4 O 2
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: -4928.88607967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 8.4825 0.8678 8.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9076 -287.5176 -265.7904 0.0028 -0.1184 -2.7266

JOB |

Energies

Energy Value Units
SCF Done: -4928.88603710 Eh
Zero-point correction 0.259856 Eh
Thermal correction to Energy 0.292789 Eh
Thermal correction to Enthalpy 0.293733 Eh
Thermal correction to Gibbs Free Energy 0.190719 Eh
Sum of electronic and zero-point Energies -4928.626182 Eh
Sum of electronic and thermal Energies -4928.593249 Eh
Sum of electronic and thermal Enthalpies -4928.592304 Eh
Sum of electronic and thermal Free Energies -4928.695318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 8.5259 -0.1448 8.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9104 -296.3570 -265.4938 -0.0028 -0.1216 1.1947

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