GENERAL INFO

Title: 000110662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88928
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: -541.570582561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4239 0.9739 1.2677 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1656 -73.5528 -73.5052 5.6540 -1.8104 1.5902

JOB |

Energies

Energy Value Units
SCF Done: -541.570557753 Eh
Zero-point correction 0.261231 Eh
Thermal correction to Energy 0.274974 Eh
Thermal correction to Enthalpy 0.275918 Eh
Thermal correction to Gibbs Free Energy 0.221497 Eh
Sum of electronic and zero-point Energies -541.309327 Eh
Sum of electronic and thermal Energies -541.295584 Eh
Sum of electronic and thermal Enthalpies -541.294640 Eh
Sum of electronic and thermal Free Energies -541.349061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4161 1.0434 -1.2326 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4695 -73.4262 -73.6816 -5.5869 -1.9097 -1.5822

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