GENERAL INFO

Title: 000143571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 4 N 4 O 10
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: -1561.48068629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.5622 -0.0012 1.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5164 -140.9668 -135.7968 -0.0141 -10.7646 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1561.48069175 Eh
Zero-point correction 0.134540 Eh
Thermal correction to Energy 0.155966 Eh
Thermal correction to Enthalpy 0.156910 Eh
Thermal correction to Gibbs Free Energy 0.081232 Eh
Sum of electronic and zero-point Energies -1561.346152 Eh
Sum of electronic and thermal Energies -1561.324726 Eh
Sum of electronic and thermal Enthalpies -1561.323782 Eh
Sum of electronic and thermal Free Energies -1561.399460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 1.5623 0.0000 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9627 -141.0915 -135.3499 -0.0063 -10.5939 0.0003

Report data Creative Commons License
This HTML file Creative Commons License