GENERAL INFO

Title: 000158677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 F 2 O 3
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: -1162.28509952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5913 -0.1363 -0.9811 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0039 -144.2059 -144.3805 -9.7128 0.6923 -10.7088

JOB |

Energies

Energy Value Units
SCF Done: -1162.28514250 Eh
Zero-point correction 0.384292 Eh
Thermal correction to Energy 0.410590 Eh
Thermal correction to Enthalpy 0.411534 Eh
Thermal correction to Gibbs Free Energy 0.322980 Eh
Sum of electronic and zero-point Energies -1161.900850 Eh
Sum of electronic and thermal Energies -1161.874553 Eh
Sum of electronic and thermal Enthalpies -1161.873609 Eh
Sum of electronic and thermal Free Energies -1161.962162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3658 1.5667 -0.7445 4.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2604 -151.7148 -138.7368 -1.9847 -11.2508 -6.2836

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