GENERAL INFO

Title: 000248782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150356
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: -1216.81320163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8977 -0.6674 -1.5131 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9083 -158.9539 -157.7455 3.2434 -22.4584 1.2628

JOB |

Energies

Energy Value Units
SCF Done: -1216.81320070 Eh
Zero-point correction 0.461380 Eh
Thermal correction to Energy 0.486627 Eh
Thermal correction to Enthalpy 0.487571 Eh
Thermal correction to Gibbs Free Energy 0.409094 Eh
Sum of electronic and zero-point Energies -1216.351821 Eh
Sum of electronic and thermal Energies -1216.326574 Eh
Sum of electronic and thermal Enthalpies -1216.325630 Eh
Sum of electronic and thermal Free Energies -1216.404107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8885 0.7576 1.4943 4.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6034 -158.7635 -157.7781 -2.1451 22.6301 1.0316

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