GENERAL INFO

Title: 000181337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1404.57356415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3657 4.1523 -0.4999 4.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0976 -135.0373 -139.2003 -0.7678 -6.4049 -6.7304

JOB |

Energies

Energy Value Units
SCF Done: -1404.57352336 Eh
Zero-point correction 0.302281 Eh
Thermal correction to Energy 0.328350 Eh
Thermal correction to Enthalpy 0.329294 Eh
Thermal correction to Gibbs Free Energy 0.242568 Eh
Sum of electronic and zero-point Energies -1404.271243 Eh
Sum of electronic and thermal Energies -1404.245173 Eh
Sum of electronic and thermal Enthalpies -1404.244229 Eh
Sum of electronic and thermal Free Energies -1404.330955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6644 4.0834 0.7122 4.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1161 -134.4649 -138.5274 -4.0324 -5.2062 7.4987

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