GENERAL INFO

Title: 000107198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -502.329208865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2571 0.8630 -1.0851 1.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1648 -66.7832 -69.5137 -7.8098 5.7563 -0.9311

JOB |

Energies

Energy Value Units
SCF Done: -502.329222430 Eh
Zero-point correction 0.231912 Eh
Thermal correction to Energy 0.245500 Eh
Thermal correction to Enthalpy 0.246445 Eh
Thermal correction to Gibbs Free Energy 0.190284 Eh
Sum of electronic and zero-point Energies -502.097310 Eh
Sum of electronic and thermal Energies -502.083722 Eh
Sum of electronic and thermal Enthalpies -502.082778 Eh
Sum of electronic and thermal Free Energies -502.138938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2591 0.8099 1.1229 1.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5975 -66.7287 -69.5419 7.7185 6.2029 1.0265

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