GENERAL INFO

Title: 000049962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 F 2 N 1 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: -1328.12090435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6150 -0.6065 -5.2781 5.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7914 -161.1560 -172.4315 7.2445 -2.2507 18.2463

JOB |

Energies

Energy Value Units
SCF Done: -1328.12085039 Eh
Zero-point correction 0.352848 Eh
Thermal correction to Energy 0.379762 Eh
Thermal correction to Enthalpy 0.380706 Eh
Thermal correction to Gibbs Free Energy 0.291007 Eh
Sum of electronic and zero-point Energies -1327.768002 Eh
Sum of electronic and thermal Energies -1327.741089 Eh
Sum of electronic and thermal Enthalpies -1327.740145 Eh
Sum of electronic and thermal Free Energies -1327.829843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6818 -0.5885 -5.2595 5.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0821 -158.5107 -177.4202 -0.6166 7.7723 14.9184

Report data Creative Commons License
This HTML file Creative Commons License