GENERAL INFO

Title: 000077313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48132
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: -541.592542003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2606 -0.2904 -1.4514 1.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8013 -72.5372 -79.1364 1.4825 0.9017 -0.5072

JOB |

Energies

Energy Value Units
SCF Done: -541.592380484 Eh
Zero-point correction 0.264821 Eh
Thermal correction to Energy 0.277753 Eh
Thermal correction to Enthalpy 0.278698 Eh
Thermal correction to Gibbs Free Energy 0.224976 Eh
Sum of electronic and zero-point Energies -541.327560 Eh
Sum of electronic and thermal Energies -541.314627 Eh
Sum of electronic and thermal Enthalpies -541.313683 Eh
Sum of electronic and thermal Free Energies -541.367405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2675 0.0387 -1.4785 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7992 -72.5596 -79.1297 1.3092 -1.0605 -0.5465

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