GENERAL INFO

Title: 000275647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10F6O4
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: -1514.03267144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9210 0.9578 -1.2691 4.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5295 -150.2901 -155.5678 20.5174 -9.9983 3.8124

JOB |

Energies

Energy Value Units
SCF Done: -1514.03268933 Eh
Zero-point correction 0.234155 Eh
Thermal correction to Energy 0.257576 Eh
Thermal correction to Enthalpy 0.258520 Eh
Thermal correction to Gibbs Free Energy 0.175300 Eh
Sum of electronic and zero-point Energies -1513.798534 Eh
Sum of electronic and thermal Energies -1513.775113 Eh
Sum of electronic and thermal Enthalpies -1513.774169 Eh
Sum of electronic and thermal Free Energies -1513.857390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3854 -2.3029 -1.0675 4.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3766 -134.8521 -155.5401 22.8952 9.4412 -1.6370

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