GENERAL INFO

Title: 000227671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142997
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: -1141.66129752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5310 3.0506 -0.7865 3.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2591 -150.1382 -146.1216 -3.8469 25.2523 2.8855

JOB |

Energies

Energy Value Units
SCF Done: -1141.66129814 Eh
Zero-point correction 0.459397 Eh
Thermal correction to Energy 0.483082 Eh
Thermal correction to Enthalpy 0.484026 Eh
Thermal correction to Gibbs Free Energy 0.407591 Eh
Sum of electronic and zero-point Energies -1141.201902 Eh
Sum of electronic and thermal Energies -1141.178216 Eh
Sum of electronic and thermal Enthalpies -1141.177272 Eh
Sum of electronic and thermal Free Energies -1141.253707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5181 3.0394 -0.8529 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1732 -149.6531 -146.5684 -2.5920 25.8517 2.7413

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