GENERAL INFO

Title: 000200332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -735.611279294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4493 -1.2777 -3.1136 4.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9444 -89.0613 -101.7864 4.5371 8.1382 -0.3242

JOB |

Energies

Energy Value Units
SCF Done: -735.611295588 Eh
Zero-point correction 0.370622 Eh
Thermal correction to Energy 0.391098 Eh
Thermal correction to Enthalpy 0.392043 Eh
Thermal correction to Gibbs Free Energy 0.317273 Eh
Sum of electronic and zero-point Energies -735.240673 Eh
Sum of electronic and thermal Energies -735.220197 Eh
Sum of electronic and thermal Enthalpies -735.219253 Eh
Sum of electronic and thermal Free Energies -735.294022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7434 -2.9137 -2.4083 4.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0936 -110.3193 -98.2071 -7.2052 -0.4284 -6.1800

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