GENERAL INFO

Title: 000061137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.553265074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9393 1.6624 -0.0031 1.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0128 -75.0680 -67.2499 -3.9636 -0.0212 0.0424

JOB |

Energies

Energy Value Units
SCF Done: -503.553264979 Eh
Zero-point correction 0.254839 Eh
Thermal correction to Energy 0.268442 Eh
Thermal correction to Enthalpy 0.269386 Eh
Thermal correction to Gibbs Free Energy 0.213215 Eh
Sum of electronic and zero-point Energies -503.298426 Eh
Sum of electronic and thermal Energies -503.284823 Eh
Sum of electronic and thermal Enthalpies -503.283879 Eh
Sum of electronic and thermal Free Energies -503.340050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9407 -1.6617 -0.0027 1.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0469 -75.1196 -67.2498 4.0157 0.0266 0.0135

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