GENERAL INFO

Title: 000118029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 F 1 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: -1328.80433813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4123 -3.0907 2.8901 4.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4910 -154.3999 -170.5929 16.4209 -21.7206 1.7810

JOB |

Energies

Energy Value Units
SCF Done: -1328.80434811 Eh
Zero-point correction 0.448305 Eh
Thermal correction to Energy 0.475088 Eh
Thermal correction to Enthalpy 0.476033 Eh
Thermal correction to Gibbs Free Energy 0.391945 Eh
Sum of electronic and zero-point Energies -1328.356043 Eh
Sum of electronic and thermal Energies -1328.329260 Eh
Sum of electronic and thermal Enthalpies -1328.328315 Eh
Sum of electronic and thermal Free Energies -1328.412403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4342 2.9992 2.9744 4.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9550 -154.0446 -170.7700 15.6349 22.5186 -1.1812

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