GENERAL INFO

Title: 000256291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162980
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: -1253.65567855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8305 -0.5942 1.9004 4.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9543 -139.8050 -165.2988 9.7963 -17.5435 4.2524

JOB |

Energies

Energy Value Units
SCF Done: -1253.65568160 Eh
Zero-point correction 0.441788 Eh
Thermal correction to Energy 0.467895 Eh
Thermal correction to Enthalpy 0.468839 Eh
Thermal correction to Gibbs Free Energy 0.389131 Eh
Sum of electronic and zero-point Energies -1253.213893 Eh
Sum of electronic and thermal Energies -1253.187787 Eh
Sum of electronic and thermal Enthalpies -1253.186843 Eh
Sum of electronic and thermal Free Energies -1253.266551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8073 0.6217 1.9376 4.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0369 -139.9999 -165.8099 11.0451 18.2936 -3.6877

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