GENERAL INFO

Title: 000035034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Cl 2 N 4 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: -2096.51339709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2529 0.3863 -0.1009 3.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3577 -175.7260 -177.9995 -5.4480 -0.0375 -7.2340

JOB |

Energies

Energy Value Units
SCF Done: -2096.51345423 Eh
Zero-point correction 0.305657 Eh
Thermal correction to Energy 0.330073 Eh
Thermal correction to Enthalpy 0.331017 Eh
Thermal correction to Gibbs Free Energy 0.245845 Eh
Sum of electronic and zero-point Energies -2096.207797 Eh
Sum of electronic and thermal Energies -2096.183381 Eh
Sum of electronic and thermal Enthalpies -2096.182437 Eh
Sum of electronic and thermal Free Energies -2096.267609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2360 -0.5188 0.0502 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3839 -172.6457 -180.6231 5.5682 1.3083 -6.2887

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