GENERAL INFO

Title: 000019782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15309
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: -619.076705250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 -1.5163 0.0075 1.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7118 -82.7870 -80.9041 -1.8879 0.0949 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -619.076705232 Eh
Zero-point correction 0.308793 Eh
Thermal correction to Energy 0.326652 Eh
Thermal correction to Enthalpy 0.327596 Eh
Thermal correction to Gibbs Free Energy 0.259758 Eh
Sum of electronic and zero-point Energies -618.767912 Eh
Sum of electronic and thermal Energies -618.750053 Eh
Sum of electronic and thermal Enthalpies -618.749109 Eh
Sum of electronic and thermal Free Energies -618.816947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0534 1.5164 0.0025 1.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7104 -82.8004 -80.9041 -1.8804 -0.0916 0.0011

Report data Creative Commons License
This HTML file Creative Commons License