GENERAL INFO

Title: 000047799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30951
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: -541.587384975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2943 -0.7186 -0.7036 1.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8141 -75.5414 -75.8195 -6.5240 -3.2740 -2.5786

JOB |

Energies

Energy Value Units
SCF Done: -541.587339260 Eh
Zero-point correction 0.261741 Eh
Thermal correction to Energy 0.274897 Eh
Thermal correction to Enthalpy 0.275841 Eh
Thermal correction to Gibbs Free Energy 0.220176 Eh
Sum of electronic and zero-point Energies -541.325598 Eh
Sum of electronic and thermal Energies -541.312442 Eh
Sum of electronic and thermal Enthalpies -541.311498 Eh
Sum of electronic and thermal Free Energies -541.367163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3009 0.6248 -0.7771 1.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1700 -74.8855 -76.3647 -6.1649 4.0853 2.4282

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