GENERAL INFO

Title: 000063998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 F 2 N 2 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: -1304.79478324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3307 -1.8437 1.1208 3.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9087 -163.0042 -158.6688 11.9511 5.4147 0.2368

JOB |

Energies

Energy Value Units
SCF Done: -1304.79476271 Eh
Zero-point correction 0.304878 Eh
Thermal correction to Energy 0.327293 Eh
Thermal correction to Enthalpy 0.328237 Eh
Thermal correction to Gibbs Free Energy 0.249849 Eh
Sum of electronic and zero-point Energies -1304.489885 Eh
Sum of electronic and thermal Energies -1304.467470 Eh
Sum of electronic and thermal Enthalpies -1304.466526 Eh
Sum of electronic and thermal Free Energies -1304.544914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3891 -0.9931 1.8434 3.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8322 -162.2132 -160.0843 12.6779 -0.7126 2.2349

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