GENERAL INFO

Title: 000131551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 F 5 N 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1240.69488146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6166 -5.7828 0.3428 7.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8023 -177.9680 -129.5884 13.2908 -1.0593 5.5290

JOB |

Energies

Energy Value Units
SCF Done: -1240.69490619 Eh
Zero-point correction 0.178235 Eh
Thermal correction to Energy 0.198025 Eh
Thermal correction to Enthalpy 0.198969 Eh
Thermal correction to Gibbs Free Energy 0.127773 Eh
Sum of electronic and zero-point Energies -1240.516671 Eh
Sum of electronic and thermal Energies -1240.496882 Eh
Sum of electronic and thermal Enthalpies -1240.495937 Eh
Sum of electronic and thermal Free Energies -1240.567133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2309 -6.5662 -0.0787 7.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8303 -175.4675 -129.7873 15.9991 -3.3725 5.7224

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