GENERAL INFO

Title: 000101667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1256.06977879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8500 -1.0867 -1.5735 4.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1452 -167.5236 -160.0666 24.5897 -22.9377 -3.3296

JOB |

Energies

Energy Value Units
SCF Done: -1256.06977678 Eh
Zero-point correction 0.489289 Eh
Thermal correction to Energy 0.515939 Eh
Thermal correction to Enthalpy 0.516883 Eh
Thermal correction to Gibbs Free Energy 0.434483 Eh
Sum of electronic and zero-point Energies -1255.580488 Eh
Sum of electronic and thermal Energies -1255.553838 Eh
Sum of electronic and thermal Enthalpies -1255.552894 Eh
Sum of electronic and thermal Free Energies -1255.635294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8350 1.0984 1.6004 4.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8477 -166.1762 -160.2731 -24.3372 21.8040 -4.1401

Report data Creative Commons License
This HTML file Creative Commons License