GENERAL INFO

Title: 000284529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.132393914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2912 0.9370 2.3905 2.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2921 -106.5877 -107.0263 5.2638 0.8339 -3.0539

JOB |

Energies

Energy Value Units
SCF Done: -770.132433767 Eh
Zero-point correction 0.313136 Eh
Thermal correction to Energy 0.328338 Eh
Thermal correction to Enthalpy 0.329282 Eh
Thermal correction to Gibbs Free Energy 0.274052 Eh
Sum of electronic and zero-point Energies -769.819298 Eh
Sum of electronic and thermal Energies -769.804096 Eh
Sum of electronic and thermal Enthalpies -769.803152 Eh
Sum of electronic and thermal Free Energies -769.858382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.9206 -2.4144 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3401 -108.3605 -107.0022 -0.0107 -0.0007 3.1285

Report data Creative Commons License
This HTML file Creative Commons License