GENERAL INFO

Title: 000077212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 1
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: -506.892254363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6491 -1.3429 -0.8730 2.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9594 -76.5973 -76.6764 8.6138 4.3003 0.1828

JOB |

Energies

Energy Value Units
SCF Done: -506.892277973 Eh
Zero-point correction 0.309472 Eh
Thermal correction to Energy 0.323710 Eh
Thermal correction to Enthalpy 0.324654 Eh
Thermal correction to Gibbs Free Energy 0.268272 Eh
Sum of electronic and zero-point Energies -506.582806 Eh
Sum of electronic and thermal Energies -506.568568 Eh
Sum of electronic and thermal Enthalpies -506.567624 Eh
Sum of electronic and thermal Free Energies -506.624006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6266 1.3552 0.8962 2.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6466 -76.7577 -76.7806 -8.7099 -4.4825 0.0407

Report data Creative Commons License
This HTML file Creative Commons License