GENERAL INFO

Title: 000227668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29FO4
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: -1216.80382661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8806 -2.0730 -0.3268 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7685 -144.6027 -158.1367 -6.5284 -23.6533 1.2460

JOB |

Energies

Energy Value Units
SCF Done: -1216.80381429 Eh
Zero-point correction 0.461977 Eh
Thermal correction to Energy 0.487027 Eh
Thermal correction to Enthalpy 0.487971 Eh
Thermal correction to Gibbs Free Energy 0.409324 Eh
Sum of electronic and zero-point Energies -1216.341837 Eh
Sum of electronic and thermal Energies -1216.316787 Eh
Sum of electronic and thermal Enthalpies -1216.315843 Eh
Sum of electronic and thermal Free Energies -1216.394490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8363 2.0877 -0.3476 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5475 -144.0953 -157.6721 -4.4805 22.9963 -1.9663

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