GENERAL INFO

Title: 000075415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 H 16 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: -2709.61320594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.0196 -261.9414 -253.1398 -0.0007 0.0014 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2709.61320595 Eh
Zero-point correction 0.417490 Eh
Thermal correction to Energy 0.450227 Eh
Thermal correction to Enthalpy 0.451171 Eh
Thermal correction to Gibbs Free Energy 0.350754 Eh
Sum of electronic and zero-point Energies -2709.195716 Eh
Sum of electronic and thermal Energies -2709.162979 Eh
Sum of electronic and thermal Enthalpies -2709.162035 Eh
Sum of electronic and thermal Free Energies -2709.262452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.0195 -261.9414 -253.1398 0.0003 0.0014 -0.0009

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