GENERAL INFO

Title: 000107560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84933
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: -1481.23125477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5726 -2.6315 0.8580 6.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3359 -176.0068 -184.1791 10.3933 -29.3928 5.7768

JOB |

Energies

Energy Value Units
SCF Done: -1481.23129045 Eh
Zero-point correction 0.483948 Eh
Thermal correction to Energy 0.513952 Eh
Thermal correction to Enthalpy 0.514896 Eh
Thermal correction to Gibbs Free Energy 0.424254 Eh
Sum of electronic and zero-point Energies -1480.747342 Eh
Sum of electronic and thermal Energies -1480.717339 Eh
Sum of electronic and thermal Enthalpies -1480.716394 Eh
Sum of electronic and thermal Free Energies -1480.807036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5943 2.3502 -1.3759 6.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4662 -174.3164 -186.9815 -5.0044 31.5142 3.7344

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