GENERAL INFO

Title: 000200138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 F 1 O 2
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: -1066.52773536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5583 1.1883 0.5963 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7518 -139.6728 -141.7397 2.9832 26.1347 0.1266

JOB |

Energies

Energy Value Units
SCF Done: -1066.52773037 Eh
Zero-point correction 0.455407 Eh
Thermal correction to Energy 0.478077 Eh
Thermal correction to Enthalpy 0.479021 Eh
Thermal correction to Gibbs Free Energy 0.404473 Eh
Sum of electronic and zero-point Energies -1066.072323 Eh
Sum of electronic and thermal Energies -1066.049653 Eh
Sum of electronic and thermal Enthalpies -1066.048709 Eh
Sum of electronic and thermal Free Energies -1066.123257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5521 1.1778 -0.6224 1.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5739 -139.5429 -142.0182 -1.5488 26.6279 -0.4318

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