GENERAL INFO

Title: 000011468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7194
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: -466.438875870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8204 0.0872 1.1888 2.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4819 -67.4270 -71.0625 -1.2907 -6.0302 -0.2694

JOB |

Energies

Energy Value Units
SCF Done: -466.438778527 Eh
Zero-point correction 0.256959 Eh
Thermal correction to Energy 0.269585 Eh
Thermal correction to Enthalpy 0.270529 Eh
Thermal correction to Gibbs Free Energy 0.219156 Eh
Sum of electronic and zero-point Energies -466.181820 Eh
Sum of electronic and thermal Energies -466.169194 Eh
Sum of electronic and thermal Enthalpies -466.168250 Eh
Sum of electronic and thermal Free Energies -466.219622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8060 0.3889 -1.1502 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3575 -67.7783 -70.7784 -1.1120 6.0263 1.1456

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