GENERAL INFO

Title: 000243754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32F2O2
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: -1168.14171867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0315 -1.0796 3.3489 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3119 -146.3084 -157.7097 -0.4250 -1.4262 5.6662

JOB |

Energies

Energy Value Units
SCF Done: -1168.14190820 Eh
Zero-point correction 0.492686 Eh
Thermal correction to Energy 0.517310 Eh
Thermal correction to Enthalpy 0.518254 Eh
Thermal correction to Gibbs Free Energy 0.438582 Eh
Sum of electronic and zero-point Energies -1167.649222 Eh
Sum of electronic and thermal Energies -1167.624598 Eh
Sum of electronic and thermal Enthalpies -1167.623654 Eh
Sum of electronic and thermal Free Energies -1167.703326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0399 1.7882 3.0214 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9894 -148.7009 -155.0647 0.1111 0.9274 -7.2439

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