GENERAL INFO

Title: 000131734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -541.527373252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6040 -0.1324 -1.9630 2.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3060 -80.6528 -72.9647 -1.9378 5.2061 0.2865

JOB |

Energies

Energy Value Units
SCF Done: -541.527310270 Eh
Zero-point correction 0.258130 Eh
Thermal correction to Energy 0.273032 Eh
Thermal correction to Enthalpy 0.273977 Eh
Thermal correction to Gibbs Free Energy 0.214371 Eh
Sum of electronic and zero-point Energies -541.269180 Eh
Sum of electronic and thermal Energies -541.254278 Eh
Sum of electronic and thermal Enthalpies -541.253334 Eh
Sum of electronic and thermal Free Energies -541.312939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6495 0.6396 -1.8455 2.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1372 -79.9953 -73.7082 -0.7815 -5.4353 -2.0616

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