GENERAL INFO

Title: 000019695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -504.715523158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5121 0.6166 -2.1618 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3311 -66.3206 -71.5895 -0.6567 -2.8293 -0.3294

JOB |

Energies

Energy Value Units
SCF Done: -504.715553879 Eh
Zero-point correction 0.276104 Eh
Thermal correction to Energy 0.291236 Eh
Thermal correction to Enthalpy 0.292180 Eh
Thermal correction to Gibbs Free Energy 0.232353 Eh
Sum of electronic and zero-point Energies -504.439450 Eh
Sum of electronic and thermal Energies -504.424318 Eh
Sum of electronic and thermal Enthalpies -504.423374 Eh
Sum of electronic and thermal Free Energies -504.483201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6200 -0.6211 2.1321 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3062 -66.2583 -71.6083 0.3629 2.8410 0.1975

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