GENERAL INFO

Title: 000239091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21FO7
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: -1627.80110531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6027 0.4114 4.8084 5.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6387 -160.0973 -192.3911 -3.5720 1.0856 -1.4851

JOB |

Energies

Energy Value Units
SCF Done: -1627.80109344 Eh
Zero-point correction 0.413660 Eh
Thermal correction to Energy 0.443327 Eh
Thermal correction to Enthalpy 0.444271 Eh
Thermal correction to Gibbs Free Energy 0.346249 Eh
Sum of electronic and zero-point Energies -1627.387433 Eh
Sum of electronic and thermal Energies -1627.357767 Eh
Sum of electronic and thermal Enthalpies -1627.356822 Eh
Sum of electronic and thermal Free Energies -1627.454845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 4.9675 0.9768 5.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2981 -188.3355 -192.6807 3.5216 -2.7873 -0.6898

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