GENERAL INFO

Title: 000231698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.219051289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0317 -1.6470 -0.7492 3.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1840 -104.7137 -103.0601 -6.7562 -3.5346 -3.1932

JOB |

Energies

Energy Value Units
SCF Done: -808.219020404 Eh
Zero-point correction 0.319391 Eh
Thermal correction to Energy 0.336542 Eh
Thermal correction to Enthalpy 0.337486 Eh
Thermal correction to Gibbs Free Energy 0.274330 Eh
Sum of electronic and zero-point Energies -807.899629 Eh
Sum of electronic and thermal Energies -807.882478 Eh
Sum of electronic and thermal Enthalpies -807.881534 Eh
Sum of electronic and thermal Free Energies -807.944690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0154 -1.6409 -0.8253 3.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6893 -104.4392 -103.3583 -6.6630 -3.8934 -3.2739

Report data Creative Commons License
This HTML file Creative Commons License