GENERAL INFO

Title: 000085496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 4 O 1
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: -1011.74033824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0038 0.8064 0.0018 1.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1252 -114.3042 -100.8577 -7.3787 0.0053 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1011.74033928 Eh
Zero-point correction 0.181670 Eh
Thermal correction to Energy 0.195956 Eh
Thermal correction to Enthalpy 0.196900 Eh
Thermal correction to Gibbs Free Energy 0.139064 Eh
Sum of electronic and zero-point Energies -1011.558669 Eh
Sum of electronic and thermal Energies -1011.544383 Eh
Sum of electronic and thermal Enthalpies -1011.543439 Eh
Sum of electronic and thermal Free Energies -1011.601276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0056 -0.8042 -0.0032 1.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8310 -114.4192 -100.8577 7.4710 0.0192 -0.0211

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