GENERAL INFO

Title: 000197759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120686
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: -1066.54178286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9035 2.6556 -0.4720 4.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6140 -143.6412 -142.0182 1.2607 -24.3535 0.7184

JOB |

Energies

Energy Value Units
SCF Done: -1066.54179634 Eh
Zero-point correction 0.454670 Eh
Thermal correction to Energy 0.477656 Eh
Thermal correction to Enthalpy 0.478601 Eh
Thermal correction to Gibbs Free Energy 0.403908 Eh
Sum of electronic and zero-point Energies -1066.087126 Eh
Sum of electronic and thermal Energies -1066.064140 Eh
Sum of electronic and thermal Enthalpies -1066.063196 Eh
Sum of electronic and thermal Free Energies -1066.137888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9214 -2.6211 0.5132 4.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9179 -143.6850 -142.1729 -0.7154 24.6024 0.5920

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