GENERAL INFO

Title: 000009053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 F 1 O 4
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: -1254.85463156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1532 0.2809 -1.7240 4.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3033 -161.7142 -163.9025 14.6403 -19.3626 -2.7205

JOB |

Energies

Energy Value Units
SCF Done: -1254.85455969 Eh
Zero-point correction 0.466547 Eh
Thermal correction to Energy 0.492693 Eh
Thermal correction to Enthalpy 0.493637 Eh
Thermal correction to Gibbs Free Energy 0.411830 Eh
Sum of electronic and zero-point Energies -1254.388013 Eh
Sum of electronic and thermal Energies -1254.361867 Eh
Sum of electronic and thermal Enthalpies -1254.360922 Eh
Sum of electronic and thermal Free Energies -1254.442730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1381 -0.1783 1.7729 4.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4210 -160.7786 -164.5763 -13.0384 20.1541 -3.0220

Report data Creative Commons License
This HTML file Creative Commons License