GENERAL INFO

Title: 000145907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1124.89936942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8239 -7.0239 0.2836 9.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8124 -130.1611 -133.2930 -6.1791 -3.5312 -3.9377

JOB |

Energies

Energy Value Units
SCF Done: -1124.89935335 Eh
Zero-point correction 0.310797 Eh
Thermal correction to Energy 0.331650 Eh
Thermal correction to Enthalpy 0.332594 Eh
Thermal correction to Gibbs Free Energy 0.260320 Eh
Sum of electronic and zero-point Energies -1124.588556 Eh
Sum of electronic and thermal Energies -1124.567704 Eh
Sum of electronic and thermal Enthalpies -1124.566760 Eh
Sum of electronic and thermal Free Energies -1124.639033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7576 7.0817 -0.1821 9.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7103 -130.0382 -133.8061 -6.6411 4.0857 3.9126

Report data Creative Commons License
This HTML file Creative Commons License