GENERAL INFO

Title: 000070677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 6 F 6 O 6
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: -1776.09412023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 0.7544 0.0011 0.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4700 -186.8980 -177.0363 -0.6135 -8.8220 -0.0452

JOB |

Energies

Energy Value Units
SCF Done: -1776.09413490 Eh
Zero-point correction 0.213545 Eh
Thermal correction to Energy 0.238916 Eh
Thermal correction to Enthalpy 0.239860 Eh
Thermal correction to Gibbs Free Energy 0.157387 Eh
Sum of electronic and zero-point Energies -1775.880590 Eh
Sum of electronic and thermal Energies -1775.855219 Eh
Sum of electronic and thermal Enthalpies -1775.854275 Eh
Sum of electronic and thermal Free Energies -1775.936748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.7545 0.0039 0.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6754 -186.7053 -176.8356 0.0067 7.8904 0.0032

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