GENERAL INFO

Title: 000228308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.619797748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1232 0.6027 -1.5973 2.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5713 -73.5847 -78.3261 -1.5017 5.7419 1.6202

JOB |

Energies

Energy Value Units
SCF Done: -541.619926432 Eh
Zero-point correction 0.262529 Eh
Thermal correction to Energy 0.275280 Eh
Thermal correction to Enthalpy 0.276224 Eh
Thermal correction to Gibbs Free Energy 0.223526 Eh
Sum of electronic and zero-point Energies -541.357397 Eh
Sum of electronic and thermal Energies -541.344647 Eh
Sum of electronic and thermal Enthalpies -541.343702 Eh
Sum of electronic and thermal Free Energies -541.396400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0196 -0.6409 -1.6510 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0957 -73.5889 -78.9228 -0.8512 -5.4410 -1.8911

Report data Creative Commons License
This HTML file Creative Commons License