GENERAL INFO

Title: 000040692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27887
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: -1439.58225652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6985 -5.3354 0.9658 8.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0085 -151.5947 -144.1747 6.0471 -4.3350 -1.0616

JOB |

Energies

Energy Value Units
SCF Done: -1439.58218617 Eh
Zero-point correction 0.306822 Eh
Thermal correction to Energy 0.329248 Eh
Thermal correction to Enthalpy 0.330192 Eh
Thermal correction to Gibbs Free Energy 0.254322 Eh
Sum of electronic and zero-point Energies -1439.275364 Eh
Sum of electronic and thermal Energies -1439.252938 Eh
Sum of electronic and thermal Enthalpies -1439.251994 Eh
Sum of electronic and thermal Free Energies -1439.327864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2633 -4.0955 -2.1765 8.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5909 -149.9031 -143.8372 -1.8995 -5.1017 -0.0814

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