GENERAL INFO

Title: 000239805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31FO3
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: -1180.95420457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6529 1.0488 -1.1795 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2989 -153.0518 -162.0333 -0.9051 -1.4840 12.2655

JOB |

Energies

Energy Value Units
SCF Done: -1180.95430918 Eh
Zero-point correction 0.486598 Eh
Thermal correction to Energy 0.512287 Eh
Thermal correction to Enthalpy 0.513231 Eh
Thermal correction to Gibbs Free Energy 0.429922 Eh
Sum of electronic and zero-point Energies -1180.467711 Eh
Sum of electronic and thermal Energies -1180.442023 Eh
Sum of electronic and thermal Enthalpies -1180.441078 Eh
Sum of electronic and thermal Free Energies -1180.524387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6448 1.2420 1.0139 4.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0122 -156.1801 -158.9155 1.0527 -1.6267 -12.9803

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