GENERAL INFO

Title: 000298205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H4F6O4
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: -1434.29615469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.6544 0.0190 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7522 -132.9878 -141.9061 0.2212 -31.0620 0.0649

JOB |

Energies

Energy Value Units
SCF Done: -1434.29616042 Eh
Zero-point correction 0.154752 Eh
Thermal correction to Energy 0.175651 Eh
Thermal correction to Enthalpy 0.176595 Eh
Thermal correction to Gibbs Free Energy 0.103178 Eh
Sum of electronic and zero-point Energies -1434.141409 Eh
Sum of electronic and thermal Energies -1434.120509 Eh
Sum of electronic and thermal Enthalpies -1434.119565 Eh
Sum of electronic and thermal Free Energies -1434.192983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 2.6544 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5613 -141.0972 -133.2725 31.3526 0.0036 0.0008

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