GENERAL INFO

Title: 000178100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.133439753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9162 -1.0525 0.7664 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2121 -128.1968 -123.2289 -2.4093 2.9278 4.0875

JOB |

Energies

Energy Value Units
SCF Done: -853.133435133 Eh
Zero-point correction 0.436675 Eh
Thermal correction to Energy 0.461583 Eh
Thermal correction to Enthalpy 0.462527 Eh
Thermal correction to Gibbs Free Energy 0.378154 Eh
Sum of electronic and zero-point Energies -852.696760 Eh
Sum of electronic and thermal Energies -852.671852 Eh
Sum of electronic and thermal Enthalpies -852.670908 Eh
Sum of electronic and thermal Free Energies -852.755281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9080 1.0850 0.7409 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2685 -128.3128 -123.0844 -2.4500 -2.8302 -4.0201

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