GENERAL INFO

Title: 000085418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54294
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: -695.247884855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 -2.8908 -1.0798 3.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9474 -95.1773 -97.0138 15.8853 2.4638 2.3985

JOB |

Energies

Energy Value Units
SCF Done: -695.247823213 Eh
Zero-point correction 0.318725 Eh
Thermal correction to Energy 0.337291 Eh
Thermal correction to Enthalpy 0.338236 Eh
Thermal correction to Gibbs Free Energy 0.267836 Eh
Sum of electronic and zero-point Energies -694.929098 Eh
Sum of electronic and thermal Energies -694.910532 Eh
Sum of electronic and thermal Enthalpies -694.909588 Eh
Sum of electronic and thermal Free Energies -694.979987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2717 -0.7548 -2.9858 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0029 -98.7453 -94.9222 7.1017 14.6530 -0.3722

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