GENERAL INFO

Title: 000058232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 12 O 4
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: -2113.74080696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8227 2.4059 1.9991 8.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8360 -185.1919 -179.1604 3.5259 1.4227 2.9391

JOB |

Energies

Energy Value Units
SCF Done: -2113.74069285 Eh
Zero-point correction 0.270238 Eh
Thermal correction to Energy 0.299932 Eh
Thermal correction to Enthalpy 0.300876 Eh
Thermal correction to Gibbs Free Energy 0.208270 Eh
Sum of electronic and zero-point Energies -2113.470455 Eh
Sum of electronic and thermal Energies -2113.440761 Eh
Sum of electronic and thermal Enthalpies -2113.439817 Eh
Sum of electronic and thermal Free Energies -2113.532423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6849 -2.9049 -1.8654 8.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3730 -183.2295 -181.0794 -3.1594 2.2203 4.2843

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