GENERAL INFO

Title: 000088375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -501.163888664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7880 -4.9185 -0.6530 5.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6778 -73.1414 -64.6048 8.7650 0.7709 -1.4525

JOB |

Energies

Energy Value Units
SCF Done: -501.163925868 Eh
Zero-point correction 0.214824 Eh
Thermal correction to Energy 0.225090 Eh
Thermal correction to Enthalpy 0.226034 Eh
Thermal correction to Gibbs Free Energy 0.177842 Eh
Sum of electronic and zero-point Energies -500.949102 Eh
Sum of electronic and thermal Energies -500.938836 Eh
Sum of electronic and thermal Enthalpies -500.937892 Eh
Sum of electronic and thermal Free Energies -500.986084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6594 4.9867 0.4407 5.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2258 -73.9709 -64.4972 -8.6602 -0.3740 -1.0843

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