GENERAL INFO

Title: 000243750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27FO3
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: -1064.36696997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9857 0.4101 1.7182 6.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7395 -126.0325 -143.1099 -4.6685 14.3968 -1.4612

JOB |

Energies

Energy Value Units
SCF Done: -1064.36699274 Eh
Zero-point correction 0.425831 Eh
Thermal correction to Energy 0.447561 Eh
Thermal correction to Enthalpy 0.448505 Eh
Thermal correction to Gibbs Free Energy 0.377829 Eh
Sum of electronic and zero-point Energies -1063.941162 Eh
Sum of electronic and thermal Energies -1063.919432 Eh
Sum of electronic and thermal Enthalpies -1063.918488 Eh
Sum of electronic and thermal Free Energies -1063.989164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9778 0.3609 1.7560 6.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4880 -126.1922 -143.3185 -5.1683 14.9287 -1.4818

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