GENERAL INFO

Title: 000142644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76221
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: -619.099336053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5599 -2.8133 -0.0175 3.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2333 -81.2814 -84.3811 -0.7162 0.7929 -0.4194

JOB |

Energies

Energy Value Units
SCF Done: -619.099364576 Eh
Zero-point correction 0.307395 Eh
Thermal correction to Energy 0.325018 Eh
Thermal correction to Enthalpy 0.325963 Eh
Thermal correction to Gibbs Free Energy 0.259840 Eh
Sum of electronic and zero-point Energies -618.791970 Eh
Sum of electronic and thermal Energies -618.774346 Eh
Sum of electronic and thermal Enthalpies -618.773402 Eh
Sum of electronic and thermal Free Energies -618.839525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5051 2.5683 -1.2196 3.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2935 -82.4788 -83.7004 0.1883 -1.1059 -1.1573

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