GENERAL INFO

Title: 000093316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 F 6 N 5
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: -1486.16195138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9529 1.3123 0.0062 2.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5480 -164.1590 -154.8126 13.7633 -3.0694 -0.0523

JOB |

Energies

Energy Value Units
SCF Done: -1486.16192362 Eh
Zero-point correction 0.228231 Eh
Thermal correction to Energy 0.252336 Eh
Thermal correction to Enthalpy 0.253280 Eh
Thermal correction to Gibbs Free Energy 0.166857 Eh
Sum of electronic and zero-point Energies -1485.933693 Eh
Sum of electronic and thermal Energies -1485.909588 Eh
Sum of electronic and thermal Enthalpies -1485.908644 Eh
Sum of electronic and thermal Free Energies -1485.995066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9448 1.2822 -0.3312 2.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8241 -162.5691 -155.7911 -13.6862 2.4479 3.0857

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