GENERAL INFO

Title: 000163620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100940
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: -695.262974060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 0.0372 0.1557 0.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2622 -92.1991 -97.4073 0.9974 -0.3615 2.2043

JOB |

Energies

Energy Value Units
SCF Done: -695.262865581 Eh
Zero-point correction 0.322469 Eh
Thermal correction to Energy 0.339857 Eh
Thermal correction to Enthalpy 0.340802 Eh
Thermal correction to Gibbs Free Energy 0.276866 Eh
Sum of electronic and zero-point Energies -694.940397 Eh
Sum of electronic and thermal Energies -694.923008 Eh
Sum of electronic and thermal Enthalpies -694.922064 Eh
Sum of electronic and thermal Free Energies -694.986000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2015 -0.0079 0.1562 0.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6802 -91.9719 -97.2358 2.7195 0.4388 -2.3786

Report data Creative Commons License
This HTML file Creative Commons License