GENERAL INFO

Title: 000298211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H4F6O8
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: -1810.99190162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -1.1015 1.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9352 -183.3327 -163.9548 23.4317 0.0088 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1810.99188929 Eh
Zero-point correction 0.180250 Eh
Thermal correction to Energy 0.207626 Eh
Thermal correction to Enthalpy 0.208570 Eh
Thermal correction to Gibbs Free Energy 0.119115 Eh
Sum of electronic and zero-point Energies -1810.811639 Eh
Sum of electronic and thermal Energies -1810.784263 Eh
Sum of electronic and thermal Enthalpies -1810.783319 Eh
Sum of electronic and thermal Free Energies -1810.872774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1017 -0.0002 1.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8534 -163.9935 -184.4140 -0.0114 22.0165 0.0053

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