GENERAL INFO

Title: 000031307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 F 1 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: -1365.89172653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1106 -2.4801 4.0992 7.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4312 -154.4272 -172.0537 -15.0686 -18.1726 1.0619

JOB |

Energies

Energy Value Units
SCF Done: -1365.89171878 Eh
Zero-point correction 0.445642 Eh
Thermal correction to Energy 0.472631 Eh
Thermal correction to Enthalpy 0.473575 Eh
Thermal correction to Gibbs Free Energy 0.390786 Eh
Sum of electronic and zero-point Energies -1365.446077 Eh
Sum of electronic and thermal Energies -1365.419088 Eh
Sum of electronic and thermal Enthalpies -1365.418144 Eh
Sum of electronic and thermal Free Energies -1365.500933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0091 2.4139 4.2614 7.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0726 -153.7513 -172.8414 -14.6410 18.6830 -0.4428

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