GENERAL INFO

Title: 000155490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 F 2 N 3 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: -1435.19028801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5541 4.4393 8.9783 10.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8258 -178.9312 -185.1544 -5.3256 13.8866 -2.0699

JOB |

Energies

Energy Value Units
SCF Done: -1435.19031903 Eh
Zero-point correction 0.323016 Eh
Thermal correction to Energy 0.349330 Eh
Thermal correction to Enthalpy 0.350274 Eh
Thermal correction to Gibbs Free Energy 0.261320 Eh
Sum of electronic and zero-point Energies -1434.867303 Eh
Sum of electronic and thermal Energies -1434.840989 Eh
Sum of electronic and thermal Enthalpies -1434.840045 Eh
Sum of electronic and thermal Free Energies -1434.928999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6808 -9.7765 -2.0801 10.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9313 -184.0991 -178.3083 -4.8920 -15.4384 -2.5486

Report data Creative Commons License
This HTML file Creative Commons License