GENERAL INFO

Title: 000012293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6476
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: -503.553419111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 -1.6975 0.1880 1.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2474 -75.2814 -67.4090 -0.3018 0.0838 1.0317

JOB |

Energies

Energy Value Units
SCF Done: -503.553358891 Eh
Zero-point correction 0.254597 Eh
Thermal correction to Energy 0.268291 Eh
Thermal correction to Enthalpy 0.269235 Eh
Thermal correction to Gibbs Free Energy 0.212346 Eh
Sum of electronic and zero-point Energies -503.298762 Eh
Sum of electronic and thermal Energies -503.285068 Eh
Sum of electronic and thermal Enthalpies -503.284124 Eh
Sum of electronic and thermal Free Energies -503.341013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7008 -1.7101 0.0063 1.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2326 -75.4604 -67.2791 -0.3709 0.0781 0.1159

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