GENERAL INFO

Title: 000009802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 F 6 N 2 O 2
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: -1511.19370581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.8553 0.0015 6.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3787 -147.9992 -156.4110 0.0000 0.0484 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1511.19370581 Eh
Zero-point correction 0.243671 Eh
Thermal correction to Energy 0.266799 Eh
Thermal correction to Enthalpy 0.267743 Eh
Thermal correction to Gibbs Free Energy 0.186963 Eh
Sum of electronic and zero-point Energies -1510.950035 Eh
Sum of electronic and thermal Energies -1510.926907 Eh
Sum of electronic and thermal Enthalpies -1510.925963 Eh
Sum of electronic and thermal Free Energies -1511.006743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.8553 -0.0015 6.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3787 -147.5500 -156.4110 0.0000 0.0484 -0.0012

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