GENERAL INFO

Title: 000291783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.591355381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9676 0.9519 0.2175 2.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8543 -72.3320 -75.9830 0.9215 -0.7194 -3.5790

JOB |

Energies

Energy Value Units
SCF Done: -541.591371422 Eh
Zero-point correction 0.263854 Eh
Thermal correction to Energy 0.275569 Eh
Thermal correction to Enthalpy 0.276513 Eh
Thermal correction to Gibbs Free Energy 0.226801 Eh
Sum of electronic and zero-point Energies -541.327517 Eh
Sum of electronic and thermal Energies -541.315802 Eh
Sum of electronic and thermal Enthalpies -541.314858 Eh
Sum of electronic and thermal Free Energies -541.364571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9680 0.8071 -0.5471 2.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8667 -70.4024 -77.9595 -1.1794 -0.2826 1.3194

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