GENERAL INFO

Title: 000157984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1041.52226384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9843 2.0055 0.3191 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0367 -135.7664 -139.0730 -3.6443 -5.1809 -8.7592

JOB |

Energies

Energy Value Units
SCF Done: -1041.52225232 Eh
Zero-point correction 0.452347 Eh
Thermal correction to Energy 0.479270 Eh
Thermal correction to Enthalpy 0.480214 Eh
Thermal correction to Gibbs Free Energy 0.390067 Eh
Sum of electronic and zero-point Energies -1041.069906 Eh
Sum of electronic and thermal Energies -1041.042982 Eh
Sum of electronic and thermal Enthalpies -1041.042038 Eh
Sum of electronic and thermal Free Energies -1041.132185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0775 -1.9086 0.3206 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4622 -135.9660 -138.3373 -2.5610 5.5334 8.8335

Report data Creative Commons License
This HTML file Creative Commons License