GENERAL INFO

Title: 000028861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22759
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: -466.451436609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4537 1.3493 -2.3976 3.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2759 -69.4404 -70.1742 -3.9225 6.1110 1.8281

JOB |

Energies

Energy Value Units
SCF Done: -466.451410794 Eh
Zero-point correction 0.256610 Eh
Thermal correction to Energy 0.269576 Eh
Thermal correction to Enthalpy 0.270520 Eh
Thermal correction to Gibbs Free Energy 0.218247 Eh
Sum of electronic and zero-point Energies -466.194801 Eh
Sum of electronic and thermal Energies -466.181835 Eh
Sum of electronic and thermal Enthalpies -466.180891 Eh
Sum of electronic and thermal Free Energies -466.233164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3358 1.3912 -2.4419 3.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7264 -69.7618 -70.5748 -4.0385 6.1571 2.2168

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