GENERAL INFO

Title: 000020300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: -1137.86515903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6139 -0.4613 -0.4515 3.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3069 -160.9673 -143.5252 -12.5542 3.3516 -0.6367

JOB |

Energies

Energy Value Units
SCF Done: -1137.86511072 Eh
Zero-point correction 0.374936 Eh
Thermal correction to Energy 0.397512 Eh
Thermal correction to Enthalpy 0.398456 Eh
Thermal correction to Gibbs Free Energy 0.322497 Eh
Sum of electronic and zero-point Energies -1137.490175 Eh
Sum of electronic and thermal Energies -1137.467599 Eh
Sum of electronic and thermal Enthalpies -1137.466655 Eh
Sum of electronic and thermal Free Energies -1137.542613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6228 -0.2964 0.5129 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7951 -159.8335 -143.5839 13.6712 2.6756 1.7123

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