GENERAL INFO

Title: 000071415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 F 2 O 5
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: -1429.15487387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6189 1.3916 3.7740 5.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9296 -167.2907 -173.6489 -15.7958 16.3704 -6.4743

JOB |

Energies

Energy Value Units
SCF Done: -1429.15485866 Eh
Zero-point correction 0.461225 Eh
Thermal correction to Energy 0.489397 Eh
Thermal correction to Enthalpy 0.490341 Eh
Thermal correction to Gibbs Free Energy 0.405248 Eh
Sum of electronic and zero-point Energies -1428.693634 Eh
Sum of electronic and thermal Energies -1428.665461 Eh
Sum of electronic and thermal Enthalpies -1428.664517 Eh
Sum of electronic and thermal Free Energies -1428.749610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5436 1.4384 3.8276 5.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6312 -166.7745 -174.1237 -14.6962 17.6147 -6.4329

Report data Creative Commons License
This HTML file Creative Commons License