GENERAL INFO

Title: 000283990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177841
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: -503.532195936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3543 -0.1093 0.8132 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8880 -71.2661 -67.3047 -1.0387 -1.1214 -0.4643

JOB |

Energies

Energy Value Units
SCF Done: -503.532194875 Eh
Zero-point correction 0.256790 Eh
Thermal correction to Energy 0.269576 Eh
Thermal correction to Enthalpy 0.270520 Eh
Thermal correction to Gibbs Free Energy 0.218116 Eh
Sum of electronic and zero-point Energies -503.275405 Eh
Sum of electronic and thermal Energies -503.262619 Eh
Sum of electronic and thermal Enthalpies -503.261675 Eh
Sum of electronic and thermal Free Energies -503.314079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3595 -0.1100 0.7980 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8723 -71.2577 -67.2630 -1.0441 -1.0824 -0.5321

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