GENERAL INFO

Title: 000247876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25FO3
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: -1063.15445327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0537 1.5985 3.2640 6.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8393 -130.5420 -139.9070 2.2679 13.0115 1.6810

JOB |

Energies

Energy Value Units
SCF Done: -1063.15447645 Eh
Zero-point correction 0.402616 Eh
Thermal correction to Energy 0.423996 Eh
Thermal correction to Enthalpy 0.424941 Eh
Thermal correction to Gibbs Free Energy 0.354624 Eh
Sum of electronic and zero-point Energies -1062.751861 Eh
Sum of electronic and thermal Energies -1062.730480 Eh
Sum of electronic and thermal Enthalpies -1062.729536 Eh
Sum of electronic and thermal Free Energies -1062.799853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0502 1.6688 3.2341 6.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9805 -130.3819 -140.1841 2.5726 13.5262 1.4942

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