GENERAL INFO

Title: 000004046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 6 N 2 O 1
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: -1439.58351418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5597 -5.0351 1.7063 8.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3266 -150.7129 -144.6184 -9.1607 3.3590 1.4997

JOB |

Energies

Energy Value Units
SCF Done: -1439.58342344 Eh
Zero-point correction 0.307255 Eh
Thermal correction to Energy 0.330542 Eh
Thermal correction to Enthalpy 0.331487 Eh
Thermal correction to Gibbs Free Energy 0.252290 Eh
Sum of electronic and zero-point Energies -1439.276168 Eh
Sum of electronic and thermal Energies -1439.252881 Eh
Sum of electronic and thermal Enthalpies -1439.251937 Eh
Sum of electronic and thermal Free Energies -1439.331134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8507 -4.3665 -2.3026 8.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4228 -148.4657 -145.0408 7.1481 4.5594 -1.6608

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