GENERAL INFO

Title: 000226154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134084
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: -808.230514521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6900 -1.2513 -2.0940 2.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9916 -103.0687 -109.6330 5.2711 -3.4469 -2.6609

JOB |

Energies

Energy Value Units
SCF Done: -808.230575955 Eh
Zero-point correction 0.319328 Eh
Thermal correction to Energy 0.336444 Eh
Thermal correction to Enthalpy 0.337388 Eh
Thermal correction to Gibbs Free Energy 0.275079 Eh
Sum of electronic and zero-point Energies -807.911248 Eh
Sum of electronic and thermal Energies -807.894132 Eh
Sum of electronic and thermal Enthalpies -807.893188 Eh
Sum of electronic and thermal Free Energies -807.955497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6551 -1.0222 -2.2258 2.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4812 -102.8088 -110.2864 5.7398 -2.4856 -1.7518

Report data Creative Commons License
This HTML file Creative Commons License