GENERAL INFO

Title: 000188637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 3
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: -925.945438375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2661 1.2225 -0.3097 3.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9634 -124.1742 -122.4110 0.7498 0.5369 3.5740

JOB |

Energies

Energy Value Units
SCF Done: -925.945442736 Eh
Zero-point correction 0.402283 Eh
Thermal correction to Energy 0.423535 Eh
Thermal correction to Enthalpy 0.424479 Eh
Thermal correction to Gibbs Free Energy 0.352426 Eh
Sum of electronic and zero-point Energies -925.543159 Eh
Sum of electronic and thermal Energies -925.521908 Eh
Sum of electronic and thermal Enthalpies -925.520964 Eh
Sum of electronic and thermal Free Energies -925.593016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2014 -1.3582 -0.4054 3.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6798 -123.8639 -122.8671 0.5302 -0.7996 -3.6251

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