GENERAL INFO

Title: 000163092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -1639.23931976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1143 -4.7196 3.9878 6.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8022 -172.5110 -164.5569 1.1919 -4.0365 -7.2430

JOB |

Energies

Energy Value Units
SCF Done: -1639.23931650 Eh
Zero-point correction 0.229962 Eh
Thermal correction to Energy 0.255109 Eh
Thermal correction to Enthalpy 0.256053 Eh
Thermal correction to Gibbs Free Energy 0.171413 Eh
Sum of electronic and zero-point Energies -1639.009355 Eh
Sum of electronic and thermal Energies -1638.984208 Eh
Sum of electronic and thermal Enthalpies -1638.983263 Eh
Sum of electronic and thermal Free Energies -1639.067903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3502 5.6566 2.9711 6.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0305 -169.3493 -167.4570 2.3086 2.6087 8.7874

Report data Creative Commons License
This HTML file Creative Commons License