GENERAL INFO

Title: 000079588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51233
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: -506.897666581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1212 2.6730 -0.9969 2.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9506 -81.1922 -76.2432 -8.0210 2.5886 2.2397

JOB |

Energies

Energy Value Units
SCF Done: -506.897676413 Eh
Zero-point correction 0.305434 Eh
Thermal correction to Energy 0.321725 Eh
Thermal correction to Enthalpy 0.322670 Eh
Thermal correction to Gibbs Free Energy 0.259319 Eh
Sum of electronic and zero-point Energies -506.592243 Eh
Sum of electronic and thermal Energies -506.575951 Eh
Sum of electronic and thermal Enthalpies -506.575007 Eh
Sum of electronic and thermal Free Energies -506.638357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 2.5723 -1.2340 2.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9618 -80.8156 -76.7380 -7.9032 3.3740 2.7207

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