GENERAL INFO

Title: 000113345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 10 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: -2401.43530205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0077 2.0028 2.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3428 -227.4429 -221.0938 -35.9114 -0.1107 -0.0635

JOB |

Energies

Energy Value Units
SCF Done: -2401.43528592 Eh
Zero-point correction 0.299412 Eh
Thermal correction to Energy 0.326474 Eh
Thermal correction to Enthalpy 0.327418 Eh
Thermal correction to Gibbs Free Energy 0.238626 Eh
Sum of electronic and zero-point Energies -2401.135873 Eh
Sum of electronic and thermal Energies -2401.108812 Eh
Sum of electronic and thermal Enthalpies -2401.107868 Eh
Sum of electronic and thermal Free Energies -2401.196660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0000 -2.0025 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3325 -222.4583 -221.1294 39.8745 -0.0248 0.0045

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