GENERAL INFO

Title: 000193586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.519184398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5459 -1.9946 -2.3744 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5977 -71.9193 -73.6175 -5.2758 -5.7706 5.9577

JOB |

Energies

Energy Value Units
SCF Done: -503.519202173 Eh
Zero-point correction 0.253643 Eh
Thermal correction to Energy 0.268036 Eh
Thermal correction to Enthalpy 0.268981 Eh
Thermal correction to Gibbs Free Energy 0.210688 Eh
Sum of electronic and zero-point Energies -503.265560 Eh
Sum of electronic and thermal Energies -503.251166 Eh
Sum of electronic and thermal Enthalpies -503.250222 Eh
Sum of electronic and thermal Free Energies -503.308514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6912 1.0519 2.8861 3.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5455 -77.9640 -68.6960 -3.2631 -7.7222 2.4517

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