GENERAL INFO

Title: 000188178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 7 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: -1650.77141194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1280 4.9432 3.7877 8.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6985 -167.6964 -165.5432 -24.8797 -5.7254 3.8225

JOB |

Energies

Energy Value Units
SCF Done: -1650.77144023 Eh
Zero-point correction 0.282958 Eh
Thermal correction to Energy 0.309179 Eh
Thermal correction to Enthalpy 0.310124 Eh
Thermal correction to Gibbs Free Energy 0.222418 Eh
Sum of electronic and zero-point Energies -1650.488482 Eh
Sum of electronic and thermal Energies -1650.462261 Eh
Sum of electronic and thermal Enthalpies -1650.461317 Eh
Sum of electronic and thermal Free Energies -1650.549023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1886 5.4106 2.9605 8.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6166 -162.8163 -170.1963 17.5088 21.0385 1.4490

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