GENERAL INFO

Title: 000178406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104614
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: -502.343905731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 1.4770 0.1121 1.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0870 -67.0288 -71.1367 1.5676 3.0931 0.0590

JOB |

Energies

Energy Value Units
SCF Done: -502.343907595 Eh
Zero-point correction 0.236013 Eh
Thermal correction to Energy 0.246997 Eh
Thermal correction to Enthalpy 0.247941 Eh
Thermal correction to Gibbs Free Energy 0.200584 Eh
Sum of electronic and zero-point Energies -502.107894 Eh
Sum of electronic and thermal Energies -502.096911 Eh
Sum of electronic and thermal Enthalpies -502.095967 Eh
Sum of electronic and thermal Free Energies -502.143324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2650 1.4787 -0.1993 1.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0017 -67.0611 -71.2606 -1.4659 2.9732 -0.1770

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