GENERAL INFO

Title: 000078067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53397
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: -542.767069340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0438 -0.4171 -0.3763 1.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9431 -79.9733 -74.0535 -4.9141 -2.9023 2.2596

JOB |

Energies

Energy Value Units
SCF Done: -542.767063464 Eh
Zero-point correction 0.284601 Eh
Thermal correction to Energy 0.299180 Eh
Thermal correction to Enthalpy 0.300125 Eh
Thermal correction to Gibbs Free Energy 0.240299 Eh
Sum of electronic and zero-point Energies -542.482462 Eh
Sum of electronic and thermal Energies -542.467883 Eh
Sum of electronic and thermal Enthalpies -542.466939 Eh
Sum of electronic and thermal Free Energies -542.526764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0488 0.4211 0.3574 1.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6749 -79.9079 -74.2525 4.9186 2.7163 2.3908

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