GENERAL INFO

Title: 000012902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -778.065561667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1778 -2.1486 -0.0637 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3081 -113.0463 -122.6077 -5.8915 0.2306 -0.2094

JOB |

Energies

Energy Value Units
SCF Done: -778.065635794 Eh
Zero-point correction 0.433116 Eh
Thermal correction to Energy 0.455905 Eh
Thermal correction to Enthalpy 0.456849 Eh
Thermal correction to Gibbs Free Energy 0.384217 Eh
Sum of electronic and zero-point Energies -777.632519 Eh
Sum of electronic and thermal Energies -777.609731 Eh
Sum of electronic and thermal Enthalpies -777.608787 Eh
Sum of electronic and thermal Free Energies -777.681419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4494 2.1102 -0.0091 2.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7015 -111.5952 -122.6136 -5.2734 0.0077 0.0198

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