GENERAL INFO

Title: 000245396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.323278088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0757 -1.2581 1.9082 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3010 -98.0633 -99.9909 -3.2717 4.6917 2.9830

JOB |

Energies

Energy Value Units
SCF Done: -733.323269909 Eh
Zero-point correction 0.331379 Eh
Thermal correction to Energy 0.346592 Eh
Thermal correction to Enthalpy 0.347536 Eh
Thermal correction to Gibbs Free Energy 0.287869 Eh
Sum of electronic and zero-point Energies -732.991891 Eh
Sum of electronic and thermal Energies -732.976678 Eh
Sum of electronic and thermal Enthalpies -732.975734 Eh
Sum of electronic and thermal Free Energies -733.035401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0612 0.8489 -2.1433 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1338 -96.9960 -101.2484 2.1214 -5.2827 2.4576

Report data Creative Commons License
This HTML file Creative Commons License