GENERAL INFO

Title: 000189413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 F 6 N 1 O 1
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: -1497.28701656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3067 -3.7561 0.3964 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0412 -134.5106 -164.0798 2.8671 7.9935 6.4902

JOB |

Energies

Energy Value Units
SCF Done: -1497.28697838 Eh
Zero-point correction 0.283174 Eh
Thermal correction to Energy 0.306795 Eh
Thermal correction to Enthalpy 0.307739 Eh
Thermal correction to Gibbs Free Energy 0.226211 Eh
Sum of electronic and zero-point Energies -1497.003804 Eh
Sum of electronic and thermal Energies -1496.980184 Eh
Sum of electronic and thermal Enthalpies -1496.979240 Eh
Sum of electronic and thermal Free Energies -1497.060767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4157 3.5070 -1.2047 4.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3549 -133.8072 -165.0462 -1.0437 -4.3494 1.6876

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