GENERAL INFO

Title: 000243752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27FO3
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: -1102.41116528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6915 2.0635 -2.0053 6.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2168 -128.0086 -144.1608 2.3761 -16.7065 8.6545

JOB |

Energies

Energy Value Units
SCF Done: -1102.41114914 Eh
Zero-point correction 0.429372 Eh
Thermal correction to Energy 0.452329 Eh
Thermal correction to Enthalpy 0.453273 Eh
Thermal correction to Gibbs Free Energy 0.380106 Eh
Sum of electronic and zero-point Energies -1101.981777 Eh
Sum of electronic and thermal Energies -1101.958820 Eh
Sum of electronic and thermal Enthalpies -1101.957876 Eh
Sum of electronic and thermal Free Energies -1102.031044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6278 -2.0917 2.1496 6.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0083 -127.6488 -145.2315 -3.2272 17.5175 8.4913

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