GENERAL INFO

Title: 000125566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 1 N 4 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: -1162.94882412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7219 6.1759 -0.4778 9.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3024 -143.6833 -135.2416 -4.5651 0.4122 0.7247

JOB |

Energies

Energy Value Units
SCF Done: -1162.94882779 Eh
Zero-point correction 0.313338 Eh
Thermal correction to Energy 0.335914 Eh
Thermal correction to Enthalpy 0.336858 Eh
Thermal correction to Gibbs Free Energy 0.260258 Eh
Sum of electronic and zero-point Energies -1162.635490 Eh
Sum of electronic and thermal Energies -1162.612914 Eh
Sum of electronic and thermal Enthalpies -1162.611970 Eh
Sum of electronic and thermal Free Energies -1162.688570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7156 6.1600 -0.7200 9.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8780 -143.5768 -135.2705 -3.9733 0.5224 0.8785

Report data Creative Commons License
This HTML file Creative Commons License