GENERAL INFO

Title: 000241533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27FO4
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: -1253.63291793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2674 0.9867 -3.3134 6.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2729 -142.1056 -167.4098 -7.7527 22.3241 -0.0531

JOB |

Energies

Energy Value Units
SCF Done: -1253.63288106 Eh
Zero-point correction 0.443766 Eh
Thermal correction to Energy 0.468835 Eh
Thermal correction to Enthalpy 0.469779 Eh
Thermal correction to Gibbs Free Energy 0.391657 Eh
Sum of electronic and zero-point Energies -1253.189115 Eh
Sum of electronic and thermal Energies -1253.164046 Eh
Sum of electronic and thermal Enthalpies -1253.163102 Eh
Sum of electronic and thermal Free Energies -1253.241224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2338 0.9450 3.3779 6.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1347 -142.3757 -167.9212 7.9886 23.0948 0.3751

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