GENERAL INFO

Title: 000195421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 F 1 O 7
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: -1479.07059191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6773 -2.4912 4.7847 5.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0353 -185.7694 -175.1174 24.4519 -10.2828 14.1851

JOB |

Energies

Energy Value Units
SCF Done: -1479.07072353 Eh
Zero-point correction 0.454536 Eh
Thermal correction to Energy 0.483301 Eh
Thermal correction to Enthalpy 0.484245 Eh
Thermal correction to Gibbs Free Energy 0.397313 Eh
Sum of electronic and zero-point Energies -1478.616187 Eh
Sum of electronic and thermal Energies -1478.587423 Eh
Sum of electronic and thermal Enthalpies -1478.586479 Eh
Sum of electronic and thermal Free Energies -1478.673411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8654 -2.6950 4.6014 5.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2836 -185.5300 -173.5730 23.6662 -9.6615 13.2289

Report data Creative Commons License
This HTML file Creative Commons License