GENERAL INFO

Title: 000221700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O3
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: -773.760937453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 -0.3669 2.5611 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7775 -103.2207 -108.1232 -2.6735 -3.6350 -3.6117

JOB |

Energies

Energy Value Units
SCF Done: -773.760898377 Eh
Zero-point correction 0.378969 Eh
Thermal correction to Energy 0.398779 Eh
Thermal correction to Enthalpy 0.399723 Eh
Thermal correction to Gibbs Free Energy 0.328152 Eh
Sum of electronic and zero-point Energies -773.381929 Eh
Sum of electronic and thermal Energies -773.362119 Eh
Sum of electronic and thermal Enthalpies -773.361175 Eh
Sum of electronic and thermal Free Energies -773.432746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1985 -0.9628 -2.5030 3.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0645 -101.6336 -110.1440 1.7023 -4.5266 2.3125

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