GENERAL INFO

Title: 000145415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79353
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: -502.304538453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5137 -0.3598 0.3002 0.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0614 -62.0376 -72.1674 0.7522 0.6647 1.1535

JOB |

Energies

Energy Value Units
SCF Done: -502.304521392 Eh
Zero-point correction 0.234098 Eh
Thermal correction to Energy 0.246101 Eh
Thermal correction to Enthalpy 0.247045 Eh
Thermal correction to Gibbs Free Energy 0.197174 Eh
Sum of electronic and zero-point Energies -502.070423 Eh
Sum of electronic and thermal Energies -502.058421 Eh
Sum of electronic and thermal Enthalpies -502.057476 Eh
Sum of electronic and thermal Free Energies -502.107347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5170 -0.3390 0.3186 0.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2012 -61.9460 -72.2125 0.7319 0.7213 0.9047

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