GENERAL INFO

Title: 000113167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 38 H 16 Cl 2 N 2 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: -2635.36990697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9730 -242.6563 -273.3866 -7.4812 -0.0105 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2635.36992737 Eh
Zero-point correction 0.422276 Eh
Thermal correction to Energy 0.452537 Eh
Thermal correction to Enthalpy 0.453481 Eh
Thermal correction to Gibbs Free Energy 0.361661 Eh
Sum of electronic and zero-point Energies -2634.947651 Eh
Sum of electronic and thermal Energies -2634.917390 Eh
Sum of electronic and thermal Enthalpies -2634.916446 Eh
Sum of electronic and thermal Free Energies -2635.008266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0314 -242.5965 -273.3871 -7.7703 -0.0105 0.0012

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