GENERAL INFO

Title: 000177836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 F 1 N 5 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: -1223.74419906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7710 -7.4477 1.0908 8.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8343 -159.9922 -161.9409 -8.9742 12.6547 -0.8911

JOB |

Energies

Energy Value Units
SCF Done: -1223.74419538 Eh
Zero-point correction 0.414325 Eh
Thermal correction to Energy 0.438896 Eh
Thermal correction to Enthalpy 0.439840 Eh
Thermal correction to Gibbs Free Energy 0.356139 Eh
Sum of electronic and zero-point Energies -1223.329870 Eh
Sum of electronic and thermal Energies -1223.305300 Eh
Sum of electronic and thermal Enthalpies -1223.304355 Eh
Sum of electronic and thermal Free Energies -1223.388056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7811 -7.4148 1.2585 8.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7280 -160.8613 -162.5429 -8.7720 12.3380 -0.4745

Report data Creative Commons License
This HTML file Creative Commons License