GENERAL INFO

Title: 000176821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -695.205086711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4505 -1.5497 -0.9446 1.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5635 -85.9724 -91.4049 -4.7143 -5.6618 -5.1048

JOB |

Energies

Energy Value Units
SCF Done: -695.205056436 Eh
Zero-point correction 0.316737 Eh
Thermal correction to Energy 0.336365 Eh
Thermal correction to Enthalpy 0.337309 Eh
Thermal correction to Gibbs Free Energy 0.267805 Eh
Sum of electronic and zero-point Energies -694.888319 Eh
Sum of electronic and thermal Energies -694.868691 Eh
Sum of electronic and thermal Enthalpies -694.867747 Eh
Sum of electronic and thermal Free Energies -694.937252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -1.4135 1.1378 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6130 -84.9254 -92.5857 3.9770 -6.1802 4.3236

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