GENERAL INFO

Title: 000009874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 6 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: -1247.57939083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.4701 0.0022 0.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3751 -120.7745 -111.8100 0.0012 5.6800 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1247.57939373 Eh
Zero-point correction 0.188965 Eh
Thermal correction to Energy 0.209363 Eh
Thermal correction to Enthalpy 0.210307 Eh
Thermal correction to Gibbs Free Energy 0.137370 Eh
Sum of electronic and zero-point Energies -1247.390429 Eh
Sum of electronic and thermal Energies -1247.370031 Eh
Sum of electronic and thermal Enthalpies -1247.369087 Eh
Sum of electronic and thermal Free Energies -1247.442024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0186 -0.4697 0.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3315 -111.8641 -120.7329 5.5030 -0.1905 -0.3060

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