GENERAL INFO

Title: 000014742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 F 1 O 6
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: -1481.25589538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2725 -0.6893 -0.7895 5.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8549 -170.7554 -184.9882 -10.5012 -10.3330 -2.7977

JOB |

Energies

Energy Value Units
SCF Done: -1481.25565026 Eh
Zero-point correction 0.482745 Eh
Thermal correction to Energy 0.513336 Eh
Thermal correction to Enthalpy 0.514280 Eh
Thermal correction to Gibbs Free Energy 0.421607 Eh
Sum of electronic and zero-point Energies -1480.772905 Eh
Sum of electronic and thermal Energies -1480.742314 Eh
Sum of electronic and thermal Enthalpies -1480.741370 Eh
Sum of electronic and thermal Free Energies -1480.834043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2809 -0.5139 -0.8608 5.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2652 -170.0943 -185.4442 -8.3628 -11.8359 -0.4325

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