GENERAL INFO

Title: 000108918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85672
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: -541.595601734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4359 1.3132 -1.1680 2.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5847 -71.5956 -78.9506 -2.3744 -3.2628 1.7939

JOB |

Energies

Energy Value Units
SCF Done: -541.595542777 Eh
Zero-point correction 0.259762 Eh
Thermal correction to Energy 0.274815 Eh
Thermal correction to Enthalpy 0.275760 Eh
Thermal correction to Gibbs Free Energy 0.215819 Eh
Sum of electronic and zero-point Energies -541.335780 Eh
Sum of electronic and thermal Energies -541.320727 Eh
Sum of electronic and thermal Enthalpies -541.319783 Eh
Sum of electronic and thermal Free Energies -541.379724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3970 1.3620 -1.1593 2.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9145 -71.4998 -78.9377 -2.1595 -3.3039 1.9550

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