GENERAL INFO

Title: 000247939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29FO5
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: -1291.95084135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2315 -0.8111 -2.2264 3.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5791 -161.2947 -164.5821 12.3605 -16.6310 -6.5379

JOB |

Energies

Energy Value Units
SCF Done: -1291.95077388 Eh
Zero-point correction 0.465368 Eh
Thermal correction to Energy 0.491595 Eh
Thermal correction to Enthalpy 0.492539 Eh
Thermal correction to Gibbs Free Energy 0.411303 Eh
Sum of electronic and zero-point Energies -1291.485406 Eh
Sum of electronic and thermal Energies -1291.459179 Eh
Sum of electronic and thermal Enthalpies -1291.458235 Eh
Sum of electronic and thermal Free Energies -1291.539470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1944 0.8979 2.2300 3.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1290 -161.0810 -164.5991 -10.7755 17.5224 -6.7671

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