GENERAL INFO

Title: 000163934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100783
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: -541.552272849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0953 -3.0191 -2.0551 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5032 -77.0206 -70.9683 3.8483 1.4500 -0.0365

JOB |

Energies

Energy Value Units
SCF Done: -541.552272961 Eh
Zero-point correction 0.262389 Eh
Thermal correction to Energy 0.275924 Eh
Thermal correction to Enthalpy 0.276868 Eh
Thermal correction to Gibbs Free Energy 0.221410 Eh
Sum of electronic and zero-point Energies -541.289884 Eh
Sum of electronic and thermal Energies -541.276349 Eh
Sum of electronic and thermal Enthalpies -541.275405 Eh
Sum of electronic and thermal Free Energies -541.330863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 3.0332 2.0338 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5193 -76.9613 -71.1113 -3.6243 -1.3511 -0.0938

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