GENERAL INFO

Title: 000070060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1342.71831973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4569 -2.5625 -0.9072 9.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1410 -117.3568 -118.5685 5.2882 -0.0371 7.6299

JOB |

Energies

Energy Value Units
SCF Done: -1342.71825249 Eh
Zero-point correction 0.170046 Eh
Thermal correction to Energy 0.189330 Eh
Thermal correction to Enthalpy 0.190274 Eh
Thermal correction to Gibbs Free Energy 0.122285 Eh
Sum of electronic and zero-point Energies -1342.548207 Eh
Sum of electronic and thermal Energies -1342.528922 Eh
Sum of electronic and thermal Enthalpies -1342.527978 Eh
Sum of electronic and thermal Free Energies -1342.595968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5202 1.6421 -1.8623 9.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9212 -111.2358 -124.8183 -1.6071 5.7002 -2.8831

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