GENERAL INFO

Title: 000185833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 F 3 N 2 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: -1287.64476918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7106 0.4818 1.5472 7.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2813 -117.1435 -144.2585 -19.4232 -2.4469 -0.3954

JOB |

Energies

Energy Value Units
SCF Done: -1287.64474320 Eh
Zero-point correction 0.249374 Eh
Thermal correction to Energy 0.270105 Eh
Thermal correction to Enthalpy 0.271049 Eh
Thermal correction to Gibbs Free Energy 0.198761 Eh
Sum of electronic and zero-point Energies -1287.395369 Eh
Sum of electronic and thermal Energies -1287.374638 Eh
Sum of electronic and thermal Enthalpies -1287.373694 Eh
Sum of electronic and thermal Free Energies -1287.445982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7217 0.5462 -1.4677 7.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2239 -117.2596 -144.2464 19.6769 -1.6217 1.3755

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