GENERAL INFO

Title: 000007635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -542.801952410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2845 1.0669 -1.5359 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2416 -76.9129 -77.9555 -5.9167 8.2093 3.0540

JOB |

Energies

Energy Value Units
SCF Done: -542.801970740 Eh
Zero-point correction 0.282316 Eh
Thermal correction to Energy 0.297389 Eh
Thermal correction to Enthalpy 0.298333 Eh
Thermal correction to Gibbs Free Energy 0.237917 Eh
Sum of electronic and zero-point Energies -542.519655 Eh
Sum of electronic and thermal Energies -542.504582 Eh
Sum of electronic and thermal Enthalpies -542.503638 Eh
Sum of electronic and thermal Free Energies -542.564054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2653 1.0458 -1.5661 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2175 -76.9542 -78.1738 -5.8293 8.4019 3.1857

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