GENERAL INFO

Title: 000298198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H5F8NO
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: -1463.61193593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9559 -0.4186 1.1878 3.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0092 -134.6766 -144.0715 12.3776 0.3986 -5.9485

JOB |

Energies

Energy Value Units
SCF Done: -1463.61200351 Eh
Zero-point correction 0.163743 Eh
Thermal correction to Energy 0.185263 Eh
Thermal correction to Enthalpy 0.186207 Eh
Thermal correction to Gibbs Free Energy 0.112691 Eh
Sum of electronic and zero-point Energies -1463.448260 Eh
Sum of electronic and thermal Energies -1463.426741 Eh
Sum of electronic and thermal Enthalpies -1463.425796 Eh
Sum of electronic and thermal Free Energies -1463.499312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8249 -1.1381 1.0248 3.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0253 -133.4478 -146.4263 10.2651 6.8876 0.4656

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