GENERAL INFO

Title: 000251269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2
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: -504.725000080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2730 1.2168 0.3610 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3685 -72.9315 -67.2765 -5.4121 -0.8040 5.7415

JOB |

Energies

Energy Value Units
SCF Done: -504.725005901 Eh
Zero-point correction 0.276751 Eh
Thermal correction to Energy 0.291643 Eh
Thermal correction to Enthalpy 0.292587 Eh
Thermal correction to Gibbs Free Energy 0.235195 Eh
Sum of electronic and zero-point Energies -504.448255 Eh
Sum of electronic and thermal Energies -504.433363 Eh
Sum of electronic and thermal Enthalpies -504.432419 Eh
Sum of electronic and thermal Free Energies -504.489810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2875 1.1989 0.3282 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2690 -73.0102 -67.3233 -5.4644 -0.9128 5.6797

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