GENERAL INFO

Title: 000180392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 5 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: -1461.91924937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5430 3.0910 0.5421 3.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4082 -161.7199 -166.4671 -15.3743 -0.0872 -5.4828

JOB |

Energies

Energy Value Units
SCF Done: -1461.91929075 Eh
Zero-point correction 0.395065 Eh
Thermal correction to Energy 0.422916 Eh
Thermal correction to Enthalpy 0.423861 Eh
Thermal correction to Gibbs Free Energy 0.332825 Eh
Sum of electronic and zero-point Energies -1461.524226 Eh
Sum of electronic and thermal Energies -1461.496374 Eh
Sum of electronic and thermal Enthalpies -1461.495430 Eh
Sum of electronic and thermal Free Energies -1461.586465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4338 -3.1737 0.3145 3.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5453 -164.8796 -164.4102 14.8377 -4.3229 -3.8891

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