GENERAL INFO

Title: 000181206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 3 O 4
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: -1216.51493012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6842 2.2419 0.8384 6.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6458 -133.6916 -123.8829 -18.5395 7.9343 0.7579

JOB |

Energies

Energy Value Units
SCF Done: -1216.51502613 Eh
Zero-point correction 0.256972 Eh
Thermal correction to Energy 0.277294 Eh
Thermal correction to Enthalpy 0.278238 Eh
Thermal correction to Gibbs Free Energy 0.204652 Eh
Sum of electronic and zero-point Energies -1216.258054 Eh
Sum of electronic and thermal Energies -1216.237732 Eh
Sum of electronic and thermal Enthalpies -1216.236788 Eh
Sum of electronic and thermal Free Energies -1216.310374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8167 -0.4382 2.0018 6.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2128 -123.9557 -134.9336 -9.4174 -18.8982 -2.7627

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