GENERAL INFO

Title: 000096332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64396
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: -695.259099025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 0.0000 -4.3372 4.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1824 -89.3564 -102.6963 0.0387 0.0473 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -695.259099063 Eh
Zero-point correction 0.318441 Eh
Thermal correction to Energy 0.336981 Eh
Thermal correction to Enthalpy 0.337925 Eh
Thermal correction to Gibbs Free Energy 0.267383 Eh
Sum of electronic and zero-point Energies -694.940658 Eh
Sum of electronic and thermal Energies -694.922118 Eh
Sum of electronic and thermal Enthalpies -694.921174 Eh
Sum of electronic and thermal Free Energies -694.991716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0010 -4.3372 4.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1824 -89.3563 -102.8783 0.0476 -0.0024 -0.0040

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