GENERAL INFO

Title: 000057818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 4
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: -1001.07716882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2149 2.6648 0.7380 2.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5843 -129.6812 -135.5564 13.0866 14.0738 -1.8153

JOB |

Energies

Energy Value Units
SCF Done: -1001.07714691 Eh
Zero-point correction 0.401243 Eh
Thermal correction to Energy 0.427028 Eh
Thermal correction to Enthalpy 0.427972 Eh
Thermal correction to Gibbs Free Energy 0.340443 Eh
Sum of electronic and zero-point Energies -1000.675904 Eh
Sum of electronic and thermal Energies -1000.650119 Eh
Sum of electronic and thermal Enthalpies -1000.649175 Eh
Sum of electronic and thermal Free Energies -1000.736704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2028 2.6554 0.7744 2.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1076 -130.1263 -134.8091 12.4662 15.0835 -1.6953

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