GENERAL INFO

Title: 000282443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.313076058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4915 -0.6529 0.1949 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6598 -65.8587 -65.2521 -2.5882 -1.0554 0.0710

JOB |

Energies

Energy Value Units
SCF Done: -502.313065557 Eh
Zero-point correction 0.234591 Eh
Thermal correction to Energy 0.246577 Eh
Thermal correction to Enthalpy 0.247521 Eh
Thermal correction to Gibbs Free Energy 0.196545 Eh
Sum of electronic and zero-point Energies -502.078474 Eh
Sum of electronic and thermal Energies -502.066489 Eh
Sum of electronic and thermal Enthalpies -502.065545 Eh
Sum of electronic and thermal Free Energies -502.116520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4890 -0.6155 0.3266 4.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4927 -65.8433 -65.3707 -3.0355 -0.3687 0.2050

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