GENERAL INFO

Title: 000097468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 F 1 N 3 O 2
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: -805.381320729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0439 -0.6697 -0.5389 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6050 -109.4073 -95.7039 -6.4356 -7.4533 2.1821

JOB |

Energies

Energy Value Units
SCF Done: -805.381334175 Eh
Zero-point correction 0.282435 Eh
Thermal correction to Energy 0.299132 Eh
Thermal correction to Enthalpy 0.300076 Eh
Thermal correction to Gibbs Free Energy 0.236570 Eh
Sum of electronic and zero-point Energies -805.098899 Eh
Sum of electronic and thermal Energies -805.082202 Eh
Sum of electronic and thermal Enthalpies -805.081258 Eh
Sum of electronic and thermal Free Energies -805.144764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0572 0.6246 -0.5412 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9906 -109.4899 -95.2612 -6.2279 7.9179 -1.6376

Report data Creative Commons License
This HTML file Creative Commons License