GENERAL INFO

Title: 000102737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81815
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: -503.558685529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7489 -1.5714 0.7585 1.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3673 -72.9245 -68.4628 -4.0401 -1.2144 2.7864

JOB |

Energies

Energy Value Units
SCF Done: -503.558694345 Eh
Zero-point correction 0.254453 Eh
Thermal correction to Energy 0.268652 Eh
Thermal correction to Enthalpy 0.269596 Eh
Thermal correction to Gibbs Free Energy 0.212759 Eh
Sum of electronic and zero-point Energies -503.304241 Eh
Sum of electronic and thermal Energies -503.290042 Eh
Sum of electronic and thermal Enthalpies -503.289098 Eh
Sum of electronic and thermal Free Energies -503.345935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7213 0.1566 -1.7494 1.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4736 -67.0369 -74.6625 2.6903 3.2811 0.6996

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