GENERAL INFO

Title: 000104405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2096.92242429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8940 -0.6930 0.4153 4.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4530 -129.5180 -177.8242 14.3120 -10.0465 4.1370

JOB |

Energies

Energy Value Units
SCF Done: -2096.92246527 Eh
Zero-point correction 0.319948 Eh
Thermal correction to Energy 0.344602 Eh
Thermal correction to Enthalpy 0.345546 Eh
Thermal correction to Gibbs Free Energy 0.262537 Eh
Sum of electronic and zero-point Energies -2096.602517 Eh
Sum of electronic and thermal Energies -2096.577864 Eh
Sum of electronic and thermal Enthalpies -2096.576920 Eh
Sum of electronic and thermal Free Energies -2096.659928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7120 0.5651 0.6809 6.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2034 -130.9867 -177.1843 13.2172 12.7825 -3.4593

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