GENERAL INFO

Title: 000157920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 F 2 O 5
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: -1355.49357680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7066 -1.9933 -4.7467 5.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4774 -167.3593 -164.7476 7.1723 -24.6440 -6.4141

JOB |

Energies

Energy Value Units
SCF Done: -1355.49358356 Eh
Zero-point correction 0.492828 Eh
Thermal correction to Energy 0.523047 Eh
Thermal correction to Enthalpy 0.523991 Eh
Thermal correction to Gibbs Free Energy 0.426462 Eh
Sum of electronic and zero-point Energies -1355.000755 Eh
Sum of electronic and thermal Energies -1354.970537 Eh
Sum of electronic and thermal Enthalpies -1354.969593 Eh
Sum of electronic and thermal Free Energies -1355.067122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7788 1.9989 4.7327 5.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8056 -167.3425 -165.0069 -6.8314 24.3112 -7.5109

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