GENERAL INFO

Title: 000058221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1227.46703577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5178 -1.2585 -0.1584 6.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0304 -113.9508 -104.1206 2.7850 1.0720 6.7347

JOB |

Energies

Energy Value Units
SCF Done: -1227.46701439 Eh
Zero-point correction 0.189139 Eh
Thermal correction to Energy 0.207820 Eh
Thermal correction to Enthalpy 0.208764 Eh
Thermal correction to Gibbs Free Energy 0.140327 Eh
Sum of electronic and zero-point Energies -1227.277876 Eh
Sum of electronic and thermal Energies -1227.259194 Eh
Sum of electronic and thermal Enthalpies -1227.258250 Eh
Sum of electronic and thermal Free Energies -1227.326687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4283 0.1664 -1.6565 6.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5681 -100.7737 -117.6152 -0.7138 2.0742 -2.2208

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