GENERAL INFO

Title: 000074279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62773
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 298.150 298.150 K
Pressure 1.00000 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: -542.785203468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1349 0.2102 -0.1413 0.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0216 -72.1384 -76.9451 0.9289 -2.2824 3.2200

JOB |

Energies

Energy Value Units
SCF Done: -542.785179118 Eh
Zero-point correction 0.285477 Eh
Thermal correction to Energy 0.299332 Eh
Thermal correction to Enthalpy 0.300276 Eh
Thermal correction to Gibbs Free Energy 0.245188 Eh
Sum of electronic and zero-point Energies -542.499702 Eh
Sum of electronic and thermal Energies -542.485847 Eh
Sum of electronic and thermal Enthalpies -542.484903 Eh
Sum of electronic and thermal Free Energies -542.539991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1417 0.2130 -0.1301 0.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9509 -72.5252 -76.6458 0.9971 -2.1068 3.5083

JOB |

Energies

Energy Value Units
SCF Done: -542.785179118 Eh
Zero-point correction 0.285477 Eh
Thermal correction to Energy 0.299332 Eh
Thermal correction to Enthalpy 0.300276 Eh
Thermal correction to Gibbs Free Energy 0.245188 Eh
Sum of electronic and zero-point Energies -542.499702 Eh
Sum of electronic and thermal Energies -542.485847 Eh
Sum of electronic and thermal Enthalpies -542.484903 Eh
Sum of electronic and thermal Free Energies -542.539991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1417 0.2130 -0.1301 0.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9509 -72.5252 -76.6458 0.9971 -2.1068 3.5083

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