GENERAL INFO

Title: 000231029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O3
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: -776.090131412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3163 0.4404 -1.2286 1.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4535 -104.6172 -107.9681 1.5181 -3.5860 7.2328

JOB |

Energies

Energy Value Units
SCF Done: -776.090115866 Eh
Zero-point correction 0.420824 Eh
Thermal correction to Energy 0.443540 Eh
Thermal correction to Enthalpy 0.444485 Eh
Thermal correction to Gibbs Free Energy 0.366044 Eh
Sum of electronic and zero-point Energies -775.669292 Eh
Sum of electronic and thermal Energies -775.646576 Eh
Sum of electronic and thermal Enthalpies -775.645631 Eh
Sum of electronic and thermal Free Energies -775.724072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3206 -0.3898 1.2410 1.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5416 -103.9823 -108.6898 -1.2855 3.5811 7.0763

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