GENERAL INFO

Title: 000145020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79632
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: -508.088099643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7334 0.0330 -1.5358 1.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5068 -75.2658 -79.8903 1.4674 5.0587 -2.9591

JOB |

Energies

Energy Value Units
SCF Done: -508.088084520 Eh
Zero-point correction 0.328505 Eh
Thermal correction to Energy 0.345017 Eh
Thermal correction to Enthalpy 0.345961 Eh
Thermal correction to Gibbs Free Energy 0.283288 Eh
Sum of electronic and zero-point Energies -507.759579 Eh
Sum of electronic and thermal Energies -507.743068 Eh
Sum of electronic and thermal Enthalpies -507.742124 Eh
Sum of electronic and thermal Free Energies -507.804797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7425 -0.0643 1.5305 1.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5971 -75.1461 -79.9368 -1.3689 -5.0874 -2.8595

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