GENERAL INFO

Title: 000221631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.595564820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0280 0.1532 1.9034 2.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0295 -75.5687 -74.0483 1.1995 1.2342 0.0770

JOB |

Energies

Energy Value Units
SCF Done: -541.595475886 Eh
Zero-point correction 0.263882 Eh
Thermal correction to Energy 0.276152 Eh
Thermal correction to Enthalpy 0.277097 Eh
Thermal correction to Gibbs Free Energy 0.225806 Eh
Sum of electronic and zero-point Energies -541.331594 Eh
Sum of electronic and thermal Energies -541.319324 Eh
Sum of electronic and thermal Enthalpies -541.318379 Eh
Sum of electronic and thermal Free Energies -541.369670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0210 0.0093 1.9138 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9358 -75.7550 -74.0301 -0.0848 -1.2289 0.2065

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