GENERAL INFO

Title: 000091488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 F 2 O 6
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: -1465.05340410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1706 -0.7063 -4.5016 7.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4718 -166.6715 -175.0680 22.8279 -20.1443 -2.1722

JOB |

Energies

Energy Value Units
SCF Done: -1465.05334488 Eh
Zero-point correction 0.437443 Eh
Thermal correction to Energy 0.465397 Eh
Thermal correction to Enthalpy 0.466341 Eh
Thermal correction to Gibbs Free Energy 0.381330 Eh
Sum of electronic and zero-point Energies -1464.615902 Eh
Sum of electronic and thermal Energies -1464.587948 Eh
Sum of electronic and thermal Enthalpies -1464.587004 Eh
Sum of electronic and thermal Free Energies -1464.672015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1554 0.6928 4.5240 7.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4663 -164.4790 -175.5647 -21.8019 19.1665 -2.3189

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