GENERAL INFO

Title: 000156444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1421.56872637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4921 -4.8409 -3.5505 6.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4029 -177.8903 -174.1308 31.6310 24.0603 -3.2733

JOB |

Energies

Energy Value Units
SCF Done: -1421.56868040 Eh
Zero-point correction 0.380706 Eh
Thermal correction to Energy 0.407111 Eh
Thermal correction to Enthalpy 0.408055 Eh
Thermal correction to Gibbs Free Energy 0.318614 Eh
Sum of electronic and zero-point Energies -1421.187974 Eh
Sum of electronic and thermal Energies -1421.161569 Eh
Sum of electronic and thermal Enthalpies -1421.160625 Eh
Sum of electronic and thermal Free Energies -1421.250066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5416 5.6134 2.0925 6.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9223 -179.9687 -172.6343 -36.1893 -14.1625 -1.8371

Report data Creative Commons License
This HTML file Creative Commons License