GENERAL INFO

Title: 000080017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.120946849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9559 -2.1443 0.9628 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3877 -62.3446 -64.1106 6.5145 -3.4854 4.1902

JOB |

Energies

Energy Value Units
SCF Done: -427.120900115 Eh
Zero-point correction 0.227234 Eh
Thermal correction to Energy 0.240519 Eh
Thermal correction to Enthalpy 0.241463 Eh
Thermal correction to Gibbs Free Energy 0.184600 Eh
Sum of electronic and zero-point Energies -426.893666 Eh
Sum of electronic and thermal Energies -426.880381 Eh
Sum of electronic and thermal Enthalpies -426.879437 Eh
Sum of electronic and thermal Free Energies -426.936300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0915 2.0515 -1.0193 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4315 -61.3563 -63.7852 -6.5371 3.7992 3.1473

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