GENERAL INFO

Title: 000087166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 3
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: -619.080817449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3861 -0.7088 -1.2946 1.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1676 -80.3309 -82.8283 0.0262 0.8827 -4.7935

JOB |

Energies

Energy Value Units
SCF Done: -619.080833823 Eh
Zero-point correction 0.308606 Eh
Thermal correction to Energy 0.326258 Eh
Thermal correction to Enthalpy 0.327203 Eh
Thermal correction to Gibbs Free Energy 0.260951 Eh
Sum of electronic and zero-point Energies -618.772228 Eh
Sum of electronic and thermal Energies -618.754575 Eh
Sum of electronic and thermal Enthalpies -618.753631 Eh
Sum of electronic and thermal Free Energies -618.819883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3853 -0.7570 1.2672 1.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1611 -80.6461 -82.5283 -0.0868 0.8869 4.8528

Report data Creative Commons License
This HTML file Creative Commons License