GENERAL INFO

Title: 000169433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -696.450589310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0648 0.9489 2.1571 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2154 -90.8167 -98.7982 3.5110 -0.0426 -0.6316

JOB |

Energies

Energy Value Units
SCF Done: -696.450530621 Eh
Zero-point correction 0.342158 Eh
Thermal correction to Energy 0.361671 Eh
Thermal correction to Enthalpy 0.362615 Eh
Thermal correction to Gibbs Free Energy 0.288611 Eh
Sum of electronic and zero-point Energies -696.108372 Eh
Sum of electronic and thermal Energies -696.088859 Eh
Sum of electronic and thermal Enthalpies -696.087915 Eh
Sum of electronic and thermal Free Energies -696.161919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0710 -1.8127 -1.5014 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4239 -92.8603 -96.6589 -2.9622 1.8475 -3.5435

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