GENERAL INFO

Title: 000184906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 F 1 O 3
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: -1291.44964027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3896 -1.5861 2.0498 3.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7431 -169.5579 -164.7145 1.2426 -8.4999 1.7180

JOB |

Energies

Energy Value Units
SCF Done: -1291.44965385 Eh
Zero-point correction 0.432946 Eh
Thermal correction to Energy 0.459803 Eh
Thermal correction to Enthalpy 0.460747 Eh
Thermal correction to Gibbs Free Energy 0.373352 Eh
Sum of electronic and zero-point Energies -1291.016708 Eh
Sum of electronic and thermal Energies -1290.989851 Eh
Sum of electronic and thermal Enthalpies -1290.988907 Eh
Sum of electronic and thermal Free Energies -1291.076302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0541 -2.1541 -1.8881 3.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7400 -161.9829 -165.4309 2.7432 -0.0723 8.3332

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