GENERAL INFO

Title: 000131099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 F 2 O 1
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: -1013.24999176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5597 -1.0514 -1.3847 2.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8229 -126.9205 -135.7788 -12.8110 14.5421 3.0260

JOB |

Energies

Energy Value Units
SCF Done: -1013.24983254 Eh
Zero-point correction 0.410761 Eh
Thermal correction to Energy 0.430757 Eh
Thermal correction to Enthalpy 0.431701 Eh
Thermal correction to Gibbs Free Energy 0.363808 Eh
Sum of electronic and zero-point Energies -1012.839072 Eh
Sum of electronic and thermal Energies -1012.819075 Eh
Sum of electronic and thermal Enthalpies -1012.818131 Eh
Sum of electronic and thermal Free Energies -1012.886024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5370 1.2007 -1.2844 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7145 -126.6764 -136.0420 -11.7268 -15.6220 -2.4098

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