GENERAL INFO

Title: 000117305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89612
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: -506.864849972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6074 1.5585 -1.5694 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7308 -78.7463 -80.8954 -5.9147 7.2897 2.5573

JOB |

Energies

Energy Value Units
SCF Done: -506.864751176 Eh
Zero-point correction 0.305759 Eh
Thermal correction to Energy 0.321933 Eh
Thermal correction to Enthalpy 0.322877 Eh
Thermal correction to Gibbs Free Energy 0.259648 Eh
Sum of electronic and zero-point Energies -506.558992 Eh
Sum of electronic and thermal Energies -506.542818 Eh
Sum of electronic and thermal Enthalpies -506.541874 Eh
Sum of electronic and thermal Free Energies -506.605103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6351 -1.6556 1.4546 2.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9286 -78.9902 -80.4323 6.3841 -6.9134 2.5750

Report data Creative Commons License
This HTML file Creative Commons License