GENERAL INFO

Title: 000181556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 F 1 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: -1290.77075564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3053 -1.1562 3.6009 7.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5123 -138.0807 -167.4665 13.6049 19.4738 -0.1545

JOB |

Energies

Energy Value Units
SCF Done: -1290.77072999 Eh
Zero-point correction 0.442286 Eh
Thermal correction to Energy 0.468133 Eh
Thermal correction to Enthalpy 0.469077 Eh
Thermal correction to Gibbs Free Energy 0.389418 Eh
Sum of electronic and zero-point Energies -1290.328444 Eh
Sum of electronic and thermal Energies -1290.302597 Eh
Sum of electronic and thermal Enthalpies -1290.301653 Eh
Sum of electronic and thermal Free Energies -1290.381312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2868 -1.0434 3.6668 7.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8309 -138.0118 -167.8663 13.8035 19.6706 -1.1939

Report data Creative Commons License
This HTML file Creative Commons License