GENERAL INFO

Title: 000088454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56472
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: -503.553173983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2765 1.5875 -0.0479 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6042 -73.6691 -67.2477 8.5865 -0.2184 0.1537

JOB |

Energies

Energy Value Units
SCF Done: -503.553174909 Eh
Zero-point correction 0.254853 Eh
Thermal correction to Energy 0.268490 Eh
Thermal correction to Enthalpy 0.269434 Eh
Thermal correction to Gibbs Free Energy 0.213024 Eh
Sum of electronic and zero-point Energies -503.298322 Eh
Sum of electronic and thermal Energies -503.284685 Eh
Sum of electronic and thermal Enthalpies -503.283740 Eh
Sum of electronic and thermal Free Energies -503.340150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2736 -1.5905 -0.0149 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7385 -73.7347 -67.2439 8.6935 0.0504 -0.0107

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