GENERAL INFO

Title: 000096739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 2 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: -891.902670963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6505 3.5480 -1.8446 4.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5802 -107.8895 -99.2701 3.7235 3.0876 0.8743

JOB |

Energies

Energy Value Units
SCF Done: -891.902667876 Eh
Zero-point correction 0.256108 Eh
Thermal correction to Energy 0.272043 Eh
Thermal correction to Enthalpy 0.272987 Eh
Thermal correction to Gibbs Free Energy 0.211135 Eh
Sum of electronic and zero-point Energies -891.646560 Eh
Sum of electronic and thermal Energies -891.630625 Eh
Sum of electronic and thermal Enthalpies -891.629681 Eh
Sum of electronic and thermal Free Energies -891.691533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7149 3.5600 1.7975 4.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4116 -108.2888 -99.2774 -4.0595 3.2924 -0.7328

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