GENERAL INFO

Title: 000100433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 F 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: -1343.06364422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5623 -4.3975 -4.3598 6.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1769 -160.3831 -165.8347 27.8420 24.1365 3.1534

JOB |

Energies

Energy Value Units
SCF Done: -1343.06363652 Eh
Zero-point correction 0.324607 Eh
Thermal correction to Energy 0.349131 Eh
Thermal correction to Enthalpy 0.350075 Eh
Thermal correction to Gibbs Free Energy 0.264881 Eh
Sum of electronic and zero-point Energies -1342.739030 Eh
Sum of electronic and thermal Energies -1342.714506 Eh
Sum of electronic and thermal Enthalpies -1342.713562 Eh
Sum of electronic and thermal Free Energies -1342.798756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5874 5.9413 1.7230 6.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1122 -159.4046 -166.9022 -35.1903 -8.1382 -0.0231

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