GENERAL INFO

Title: 000255972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25FO2
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: -949.976786693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8883 3.1132 -3.2554 7.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2883 -128.2735 -122.2622 1.2812 3.5449 2.8673

JOB |

Energies

Energy Value Units
SCF Done: -949.976781785 Eh
Zero-point correction 0.394474 Eh
Thermal correction to Energy 0.413579 Eh
Thermal correction to Enthalpy 0.414523 Eh
Thermal correction to Gibbs Free Energy 0.348252 Eh
Sum of electronic and zero-point Energies -949.582307 Eh
Sum of electronic and thermal Energies -949.563203 Eh
Sum of electronic and thermal Enthalpies -949.562259 Eh
Sum of electronic and thermal Free Energies -949.628529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9378 3.0295 3.2447 7.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1831 -128.0507 -122.3437 -1.8534 3.6466 -2.7803

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