GENERAL INFO

Title: 000225726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29FO3
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: -1141.66866913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4748 2.2066 0.0020 2.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9421 -143.8370 -150.1671 -6.9092 25.0624 -0.9788

JOB |

Energies

Energy Value Units
SCF Done: -1141.66866524 Eh
Zero-point correction 0.458354 Eh
Thermal correction to Energy 0.482218 Eh
Thermal correction to Enthalpy 0.483163 Eh
Thermal correction to Gibbs Free Energy 0.406706 Eh
Sum of electronic and zero-point Energies -1141.210312 Eh
Sum of electronic and thermal Energies -1141.186447 Eh
Sum of electronic and thermal Enthalpies -1141.185503 Eh
Sum of electronic and thermal Free Energies -1141.261959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5246 2.1953 0.0152 2.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7761 -143.3270 -149.5085 -4.7518 23.8797 -1.7046

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