GENERAL INFO

Title: 000097987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62256
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: -542.809220260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2745 0.5048 -1.5610 2.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3297 -70.5871 -78.0718 -0.7864 -8.1164 3.1941

JOB |

Energies

Energy Value Units
SCF Done: -542.809193645 Eh
Zero-point correction 0.281746 Eh
Thermal correction to Energy 0.297776 Eh
Thermal correction to Enthalpy 0.298720 Eh
Thermal correction to Gibbs Free Energy 0.235889 Eh
Sum of electronic and zero-point Energies -542.527447 Eh
Sum of electronic and thermal Energies -542.511418 Eh
Sum of electronic and thermal Enthalpies -542.510474 Eh
Sum of electronic and thermal Free Energies -542.573304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2305 0.4979 -1.5983 2.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3109 -70.3424 -78.7191 -0.5988 -8.2192 3.2892

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