GENERAL INFO

Title: 000036962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 7 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: -1311.84051251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1932 -1.4646 0.5533 5.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6747 -117.7573 -117.0581 -3.0963 4.0042 0.1390

JOB |

Energies

Energy Value Units
SCF Done: -1311.84052171 Eh
Zero-point correction 0.216034 Eh
Thermal correction to Energy 0.236137 Eh
Thermal correction to Enthalpy 0.237081 Eh
Thermal correction to Gibbs Free Energy 0.167258 Eh
Sum of electronic and zero-point Energies -1311.624488 Eh
Sum of electronic and thermal Energies -1311.604385 Eh
Sum of electronic and thermal Enthalpies -1311.603440 Eh
Sum of electronic and thermal Free Energies -1311.673264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1537 -1.6611 0.3245 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8843 -117.5689 -117.1892 -2.8807 4.5087 -0.0219

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