GENERAL INFO

Title: 000072845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 10 Cl 2 N 2 O 3
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: -2060.00356518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9592 -0.3864 -0.0006 3.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0914 -162.7640 -176.8022 -1.1569 -0.0194 0.0243

JOB |

Energies

Energy Value Units
SCF Done: -2060.00352283 Eh
Zero-point correction 0.258887 Eh
Thermal correction to Energy 0.280170 Eh
Thermal correction to Enthalpy 0.281115 Eh
Thermal correction to Gibbs Free Energy 0.208588 Eh
Sum of electronic and zero-point Energies -2059.744635 Eh
Sum of electronic and thermal Energies -2059.723352 Eh
Sum of electronic and thermal Enthalpies -2059.722408 Eh
Sum of electronic and thermal Free Energies -2059.794935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9299 -0.6191 -0.0006 3.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4411 -163.0993 -176.8029 -1.9058 -0.0205 0.0230

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