GENERAL INFO

Title: 000294098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F6O
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: -1173.18918944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6427 3.7008 -0.6501 7.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5573 -111.6413 -117.2337 -0.7786 3.9642 1.2390

JOB |

Energies

Energy Value Units
SCF Done: -1173.18920089 Eh
Zero-point correction 0.182563 Eh
Thermal correction to Energy 0.199799 Eh
Thermal correction to Enthalpy 0.200743 Eh
Thermal correction to Gibbs Free Energy 0.136187 Eh
Sum of electronic and zero-point Energies -1173.006638 Eh
Sum of electronic and thermal Energies -1172.989402 Eh
Sum of electronic and thermal Enthalpies -1172.988458 Eh
Sum of electronic and thermal Free Energies -1173.053013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5338 3.8831 -0.6884 7.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6095 -111.7609 -117.0648 -1.5277 4.2391 1.2417

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