GENERAL INFO

Title: 000094217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61919
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: -541.578093805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6395 2.6613 0.0467 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4655 -79.1733 -72.5790 -8.2966 -5.1330 -0.7161

JOB |

Energies

Energy Value Units
SCF Done: -541.578054896 Eh
Zero-point correction 0.261444 Eh
Thermal correction to Energy 0.274887 Eh
Thermal correction to Enthalpy 0.275831 Eh
Thermal correction to Gibbs Free Energy 0.222562 Eh
Sum of electronic and zero-point Energies -541.316611 Eh
Sum of electronic and thermal Energies -541.303168 Eh
Sum of electronic and thermal Enthalpies -541.302224 Eh
Sum of electronic and thermal Free Energies -541.355493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6355 -2.5269 -0.8386 2.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7588 -78.7763 -72.8218 -9.4627 2.0967 -1.8044

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