GENERAL INFO

Title: 000106762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86369
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: -541.611996597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9333 -4.8960 -0.8691 5.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9580 -84.1404 -73.1795 1.0943 0.8193 -3.3199

JOB |

Energies

Energy Value Units
SCF Done: -541.612024541 Eh
Zero-point correction 0.261251 Eh
Thermal correction to Energy 0.274997 Eh
Thermal correction to Enthalpy 0.275941 Eh
Thermal correction to Gibbs Free Energy 0.221207 Eh
Sum of electronic and zero-point Energies -541.350774 Eh
Sum of electronic and thermal Energies -541.337027 Eh
Sum of electronic and thermal Enthalpies -541.336083 Eh
Sum of electronic and thermal Free Energies -541.390817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9109 -4.9712 0.2410 5.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9507 -85.3799 -72.5478 -1.2078 0.6375 1.9374

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