GENERAL INFO

Title: 000039913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25949
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: -503.513208684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0948 4.3280 0.0159 4.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2342 -73.1120 -67.4985 7.8377 0.0071 -0.0392

JOB |

Energies

Energy Value Units
SCF Done: -503.513209854 Eh
Zero-point correction 0.253208 Eh
Thermal correction to Energy 0.267048 Eh
Thermal correction to Enthalpy 0.267992 Eh
Thermal correction to Gibbs Free Energy 0.211048 Eh
Sum of electronic and zero-point Energies -503.260001 Eh
Sum of electronic and thermal Energies -503.246162 Eh
Sum of electronic and thermal Enthalpies -503.245218 Eh
Sum of electronic and thermal Free Energies -503.302162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 -4.3280 0.0147 4.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2307 -73.2866 -67.4983 -7.8803 0.0426 0.0141

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