GENERAL INFO

Title: 000102244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82122
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: -502.339790412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 -1.2663 -0.9115 1.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2510 -71.3616 -69.3999 3.3020 -0.0396 -2.0710

JOB |

Energies

Energy Value Units
SCF Done: -502.339795033 Eh
Zero-point correction 0.231376 Eh
Thermal correction to Energy 0.245185 Eh
Thermal correction to Enthalpy 0.246129 Eh
Thermal correction to Gibbs Free Energy 0.189647 Eh
Sum of electronic and zero-point Energies -502.108419 Eh
Sum of electronic and thermal Energies -502.094610 Eh
Sum of electronic and thermal Enthalpies -502.093666 Eh
Sum of electronic and thermal Free Energies -502.150148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7341 -1.3402 -0.8041 1.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2585 -71.8989 -69.0345 3.3214 -0.4055 -1.9289

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