GENERAL INFO

Title: 000247862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30F2O2
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: -1204.92427668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9178 0.9747 -3.5830 4.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2654 -148.3112 -163.7936 10.2783 -2.3212 -1.1934

JOB |

Energies

Energy Value Units
SCF Done: -1204.92433381 Eh
Zero-point correction 0.474265 Eh
Thermal correction to Energy 0.498376 Eh
Thermal correction to Enthalpy 0.499321 Eh
Thermal correction to Gibbs Free Energy 0.421229 Eh
Sum of electronic and zero-point Energies -1204.450069 Eh
Sum of electronic and thermal Energies -1204.425957 Eh
Sum of electronic and thermal Enthalpies -1204.425013 Eh
Sum of electronic and thermal Free Energies -1204.503105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9763 0.0406 3.6821 4.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7729 -149.6176 -161.9697 -9.1018 4.7840 -4.8514

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