GENERAL INFO

Title: 000111405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.575852640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1780 -0.9402 0.7137 1.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0184 -69.7586 -78.9085 -2.5790 -2.3766 -2.3880

JOB |

Energies

Energy Value Units
SCF Done: -541.575845546 Eh
Zero-point correction 0.259499 Eh
Thermal correction to Energy 0.273548 Eh
Thermal correction to Enthalpy 0.274492 Eh
Thermal correction to Gibbs Free Energy 0.219960 Eh
Sum of electronic and zero-point Energies -541.316346 Eh
Sum of electronic and thermal Energies -541.302298 Eh
Sum of electronic and thermal Enthalpies -541.301353 Eh
Sum of electronic and thermal Free Energies -541.355885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2097 -0.9698 0.6637 1.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9272 -69.7731 -79.0504 -2.5516 -2.5043 -1.9370

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