GENERAL INFO

Title: 000057930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 F 12 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: -1959.81852500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 -0.3881 0.0069 0.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5835 -178.1261 -167.9236 -0.0342 8.6601 0.0226

JOB |

Energies

Energy Value Units
SCF Done: -1959.81851674 Eh
Zero-point correction 0.193853 Eh
Thermal correction to Energy 0.222330 Eh
Thermal correction to Enthalpy 0.223274 Eh
Thermal correction to Gibbs Free Energy 0.127390 Eh
Sum of electronic and zero-point Energies -1959.624664 Eh
Sum of electronic and thermal Energies -1959.596187 Eh
Sum of electronic and thermal Enthalpies -1959.595243 Eh
Sum of electronic and thermal Free Energies -1959.691127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 0.3882 0.0053 0.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1536 -178.0096 -168.3537 -0.0834 -9.7841 0.0013

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