GENERAL INFO

Title: 000158660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 F 6 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: -1599.96380545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4524 -0.6921 -1.4706 4.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3548 -167.6625 -149.3973 2.9446 1.2331 7.1691

JOB |

Energies

Energy Value Units
SCF Done: -1599.96385189 Eh
Zero-point correction 0.202152 Eh
Thermal correction to Energy 0.225790 Eh
Thermal correction to Enthalpy 0.226734 Eh
Thermal correction to Gibbs Free Energy 0.148276 Eh
Sum of electronic and zero-point Energies -1599.761700 Eh
Sum of electronic and thermal Energies -1599.738062 Eh
Sum of electronic and thermal Enthalpies -1599.737117 Eh
Sum of electronic and thermal Free Energies -1599.815576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4323 0.7891 1.4832 4.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1510 -168.5434 -147.9169 -1.6097 2.6383 4.4904

Report data Creative Commons License
This HTML file Creative Commons License