GENERAL INFO

Title: 000243262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.554179546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9882 1.1606 -0.3617 1.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1293 -72.9360 -68.8568 -5.3586 -0.2887 2.3193

JOB |

Energies

Energy Value Units
SCF Done: -503.554223213 Eh
Zero-point correction 0.255130 Eh
Thermal correction to Energy 0.268946 Eh
Thermal correction to Enthalpy 0.269890 Eh
Thermal correction to Gibbs Free Energy 0.214847 Eh
Sum of electronic and zero-point Energies -503.299093 Eh
Sum of electronic and thermal Energies -503.285277 Eh
Sum of electronic and thermal Enthalpies -503.284333 Eh
Sum of electronic and thermal Free Energies -503.339377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 -1.2811 -0.3436 1.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9461 -74.3593 -68.7816 -4.6585 0.6417 -2.1973

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