GENERAL INFO

Title: 000176046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 F 11 N 3 O 3
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: -2021.87220635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -0.5938 0.3868 0.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2359 -185.9377 -180.2821 0.2314 0.9501 5.6575

JOB |

Energies

Energy Value Units
SCF Done: -2021.87216093 Eh
Zero-point correction 0.178077 Eh
Thermal correction to Energy 0.205911 Eh
Thermal correction to Enthalpy 0.206855 Eh
Thermal correction to Gibbs Free Energy 0.118194 Eh
Sum of electronic and zero-point Energies -2021.694084 Eh
Sum of electronic and thermal Energies -2021.666250 Eh
Sum of electronic and thermal Enthalpies -2021.665306 Eh
Sum of electronic and thermal Free Energies -2021.753967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5986 -0.7150 0.0225 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5305 -189.4617 -176.7735 0.7379 -0.1543 0.3996

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