GENERAL INFO

Title: 000254120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157771
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: -1141.67604949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4308 1.1831 -0.2965 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9640 -155.6477 -147.0320 -2.9519 -24.6694 4.4324

JOB |

Energies

Energy Value Units
SCF Done: -1141.67607004 Eh
Zero-point correction 0.457703 Eh
Thermal correction to Energy 0.482015 Eh
Thermal correction to Enthalpy 0.482959 Eh
Thermal correction to Gibbs Free Energy 0.405434 Eh
Sum of electronic and zero-point Energies -1141.218367 Eh
Sum of electronic and thermal Energies -1141.194055 Eh
Sum of electronic and thermal Enthalpies -1141.193111 Eh
Sum of electronic and thermal Free Energies -1141.270636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4417 -1.1347 0.3213 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1274 -155.6832 -147.2911 3.5453 24.9967 4.2362

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