GENERAL INFO

Title: 000200167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 11 F 1 N 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: -1124.29107446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3846 -0.5670 0.0000 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1387 -122.7030 -153.4328 3.6782 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1124.29106578 Eh
Zero-point correction 0.267117 Eh
Thermal correction to Energy 0.284699 Eh
Thermal correction to Enthalpy 0.285643 Eh
Thermal correction to Gibbs Free Energy 0.221919 Eh
Sum of electronic and zero-point Energies -1124.023949 Eh
Sum of electronic and thermal Energies -1124.006367 Eh
Sum of electronic and thermal Enthalpies -1124.005422 Eh
Sum of electronic and thermal Free Energies -1124.069147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3880 -0.5524 0.0000 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9526 -122.6584 -153.4329 -3.5131 -0.0001 0.0000

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