GENERAL INFO

Title: 000101628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
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: -466.411252311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7327 -2.1037 -0.6643 3.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7540 -72.4502 -68.7870 -7.7456 -7.0325 -2.4698

JOB |

Energies

Energy Value Units
SCF Done: -466.411313015 Eh
Zero-point correction 0.254591 Eh
Thermal correction to Energy 0.268610 Eh
Thermal correction to Enthalpy 0.269554 Eh
Thermal correction to Gibbs Free Energy 0.212184 Eh
Sum of electronic and zero-point Energies -466.156722 Eh
Sum of electronic and thermal Energies -466.142703 Eh
Sum of electronic and thermal Enthalpies -466.141759 Eh
Sum of electronic and thermal Free Energies -466.199129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6871 2.0600 0.9342 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2637 -72.2525 -69.5985 7.1603 7.9816 -3.0551

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