GENERAL INFO

Title: 000035836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 F 2 N 2 O 1
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: -1195.15357218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3460 4.3972 -5.5579 7.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2726 -148.8471 -149.7657 4.2322 -19.4433 -0.9266

JOB |

Energies

Energy Value Units
SCF Done: -1195.15359751 Eh
Zero-point correction 0.362981 Eh
Thermal correction to Energy 0.385437 Eh
Thermal correction to Enthalpy 0.386381 Eh
Thermal correction to Gibbs Free Energy 0.307891 Eh
Sum of electronic and zero-point Energies -1194.790617 Eh
Sum of electronic and thermal Energies -1194.768160 Eh
Sum of electronic and thermal Enthalpies -1194.767216 Eh
Sum of electronic and thermal Free Energies -1194.845707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 5.0410 5.0811 7.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0104 -149.1073 -147.1956 -6.0018 -18.0424 1.4272

Report data Creative Commons License
This HTML file Creative Commons License