GENERAL INFO

Title: 000121790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92282
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: -695.250320041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4575 -3.0504 0.7164 3.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9662 -93.9689 -96.3444 0.5061 -1.6506 -1.1558

JOB |

Energies

Energy Value Units
SCF Done: -695.250272401 Eh
Zero-point correction 0.318974 Eh
Thermal correction to Energy 0.337313 Eh
Thermal correction to Enthalpy 0.338257 Eh
Thermal correction to Gibbs Free Energy 0.270624 Eh
Sum of electronic and zero-point Energies -694.931298 Eh
Sum of electronic and thermal Energies -694.912959 Eh
Sum of electronic and thermal Enthalpies -694.912015 Eh
Sum of electronic and thermal Free Energies -694.979649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4501 -3.0216 -0.8514 3.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0472 -93.9171 -96.6558 -1.3066 -0.2494 0.7070

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