GENERAL INFO

Title: 000175749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105555
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: -695.219967160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0377 0.4294 -0.1400 4.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9022 -94.6356 -94.5007 0.3410 0.5064 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -695.219951102 Eh
Zero-point correction 0.322900 Eh
Thermal correction to Energy 0.339229 Eh
Thermal correction to Enthalpy 0.340173 Eh
Thermal correction to Gibbs Free Energy 0.280596 Eh
Sum of electronic and zero-point Energies -694.897051 Eh
Sum of electronic and thermal Energies -694.880722 Eh
Sum of electronic and thermal Enthalpies -694.879778 Eh
Sum of electronic and thermal Free Energies -694.939355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0385 -0.4284 0.1134 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8562 -94.6461 -94.5108 -0.2442 -0.6918 -0.0170

Report data Creative Commons License
This HTML file Creative Commons License