GENERAL INFO

Title: 000186240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1039.06687571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3556 2.2809 -1.5019 4.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1078 -140.2256 -139.1624 -12.7696 -0.0174 -9.2899

JOB |

Energies

Energy Value Units
SCF Done: -1039.06676263 Eh
Zero-point correction 0.404398 Eh
Thermal correction to Energy 0.430116 Eh
Thermal correction to Enthalpy 0.431060 Eh
Thermal correction to Gibbs Free Energy 0.345368 Eh
Sum of electronic and zero-point Energies -1038.662365 Eh
Sum of electronic and thermal Energies -1038.636646 Eh
Sum of electronic and thermal Enthalpies -1038.635702 Eh
Sum of electronic and thermal Free Energies -1038.721395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4507 2.3121 1.2115 4.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9586 -137.2629 -141.6099 13.4490 -1.6793 8.7971

Report data Creative Commons License
This HTML file Creative Commons License