GENERAL INFO

Title: 000207053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -2024.29321282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2707 4.3428 -0.9472 4.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3073 -151.8481 -176.5241 3.5510 0.2276 -4.7204

JOB |

Energies

Energy Value Units
SCF Done: -2024.29325260 Eh
Zero-point correction 0.295241 Eh
Thermal correction to Energy 0.318836 Eh
Thermal correction to Enthalpy 0.319780 Eh
Thermal correction to Gibbs Free Energy 0.237771 Eh
Sum of electronic and zero-point Energies -2023.998011 Eh
Sum of electronic and thermal Energies -2023.974417 Eh
Sum of electronic and thermal Enthalpies -2023.973473 Eh
Sum of electronic and thermal Free Energies -2024.055482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8846 4.1999 -0.4299 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2320 -151.1057 -177.1471 7.9592 -0.8577 -2.1739

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