GENERAL INFO

Title: 000062445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.803889045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9666 -1.0379 1.5374 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2123 -76.9613 -79.0676 2.8635 -5.7837 2.7547

JOB |

Energies

Energy Value Units
SCF Done: -542.803873668 Eh
Zero-point correction 0.282513 Eh
Thermal correction to Energy 0.298105 Eh
Thermal correction to Enthalpy 0.299049 Eh
Thermal correction to Gibbs Free Energy 0.237413 Eh
Sum of electronic and zero-point Energies -542.521361 Eh
Sum of electronic and thermal Energies -542.505769 Eh
Sum of electronic and thermal Enthalpies -542.504825 Eh
Sum of electronic and thermal Free Energies -542.566461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9431 0.9754 -1.5916 2.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2210 -76.9325 -79.2944 -2.2774 6.0267 2.9389

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