GENERAL INFO

Title: 000132884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 3 O 4
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: -953.315166320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4189 -3.2941 -5.5784 6.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2471 -114.4255 -111.3849 25.7131 0.8632 -0.0398

JOB |

Energies

Energy Value Units
SCF Done: -953.315154689 Eh
Zero-point correction 0.245503 Eh
Thermal correction to Energy 0.263347 Eh
Thermal correction to Enthalpy 0.264291 Eh
Thermal correction to Gibbs Free Energy 0.198559 Eh
Sum of electronic and zero-point Energies -953.069651 Eh
Sum of electronic and thermal Energies -953.051808 Eh
Sum of electronic and thermal Enthalpies -953.050864 Eh
Sum of electronic and thermal Free Energies -953.116595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6952 -3.7559 -5.1429 6.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8355 -111.4827 -117.9323 8.7765 -22.6877 1.2482

Report data Creative Commons License
This HTML file Creative Commons License