GENERAL INFO

Title: 000028595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 F 3 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: -1223.46619410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1650 3.2036 -3.2054 7.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7582 -141.7183 -143.5680 -8.9374 11.8987 -0.9253

JOB |

Energies

Energy Value Units
SCF Done: -1223.46630239 Eh
Zero-point correction 0.376376 Eh
Thermal correction to Energy 0.399801 Eh
Thermal correction to Enthalpy 0.400746 Eh
Thermal correction to Gibbs Free Energy 0.322020 Eh
Sum of electronic and zero-point Energies -1223.089927 Eh
Sum of electronic and thermal Energies -1223.066501 Eh
Sum of electronic and thermal Enthalpies -1223.065557 Eh
Sum of electronic and thermal Free Energies -1223.144283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2113 4.1011 1.7757 7.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4591 -141.8655 -142.5468 12.2841 7.4403 1.2203

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