GENERAL INFO

Title: 000188184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 3 O 9
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: -1706.39935196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0477 -4.9544 -5.6093 7.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4398 -163.8159 -174.1691 -31.9625 -13.7975 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -1706.39936620 Eh
Zero-point correction 0.295867 Eh
Thermal correction to Energy 0.323067 Eh
Thermal correction to Enthalpy 0.324011 Eh
Thermal correction to Gibbs Free Energy 0.235148 Eh
Sum of electronic and zero-point Energies -1706.103500 Eh
Sum of electronic and thermal Energies -1706.076299 Eh
Sum of electronic and thermal Enthalpies -1706.075355 Eh
Sum of electronic and thermal Free Energies -1706.164219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0430 5.0632 5.5112 7.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3502 -163.5192 -174.1851 32.1154 13.5037 -0.2054

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