GENERAL INFO

Title: 000064009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1345.23517535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6149 -1.8419 -1.1980 2.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5512 -149.2732 -163.4803 3.8027 -11.1691 15.5698

JOB |

Energies

Energy Value Units
SCF Done: -1345.23518317 Eh
Zero-point correction 0.355016 Eh
Thermal correction to Energy 0.379446 Eh
Thermal correction to Enthalpy 0.380390 Eh
Thermal correction to Gibbs Free Energy 0.297686 Eh
Sum of electronic and zero-point Energies -1344.880167 Eh
Sum of electronic and thermal Energies -1344.855737 Eh
Sum of electronic and thermal Enthalpies -1344.854793 Eh
Sum of electronic and thermal Free Energies -1344.937497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5694 -2.2308 -0.0322 2.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9842 -139.6465 -173.8530 2.0642 -11.6206 0.0251

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