GENERAL INFO

Title: 000036108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -508.076978158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0227 1.4053 0.0060 1.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6397 -79.0610 -77.1396 0.1749 -0.0045 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -508.076976460 Eh
Zero-point correction 0.329018 Eh
Thermal correction to Energy 0.345771 Eh
Thermal correction to Enthalpy 0.346715 Eh
Thermal correction to Gibbs Free Energy 0.282477 Eh
Sum of electronic and zero-point Energies -507.747958 Eh
Sum of electronic and thermal Energies -507.731205 Eh
Sum of electronic and thermal Enthalpies -507.730261 Eh
Sum of electronic and thermal Free Energies -507.794499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 1.4052 0.0037 1.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6387 -79.1054 -77.1396 0.1646 -0.0032 -0.0040

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