GENERAL INFO

Title: 000037061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 F 3 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: -1528.33105912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2789 -0.5128 -0.8873 6.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9329 -173.2067 -179.9198 18.5570 -17.9054 -10.0806

JOB |

Energies

Energy Value Units
SCF Done: -1528.33097193 Eh
Zero-point correction 0.452688 Eh
Thermal correction to Energy 0.481834 Eh
Thermal correction to Enthalpy 0.482778 Eh
Thermal correction to Gibbs Free Energy 0.395708 Eh
Sum of electronic and zero-point Energies -1527.878284 Eh
Sum of electronic and thermal Energies -1527.849138 Eh
Sum of electronic and thermal Enthalpies -1527.848194 Eh
Sum of electronic and thermal Free Energies -1527.935264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2490 0.6184 1.0170 6.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1483 -171.2149 -181.5673 -18.2176 17.6566 -9.7705

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