GENERAL INFO

Title: 000034712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27958
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: -542.772637991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 -0.5518 2.5685 2.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0514 -77.6446 -74.9235 -3.7283 3.9921 -0.2254

JOB |

Energies

Energy Value Units
SCF Done: -542.772590261 Eh
Zero-point correction 0.284024 Eh
Thermal correction to Energy 0.298210 Eh
Thermal correction to Enthalpy 0.299154 Eh
Thermal correction to Gibbs Free Energy 0.244789 Eh
Sum of electronic and zero-point Energies -542.488566 Eh
Sum of electronic and thermal Energies -542.474380 Eh
Sum of electronic and thermal Enthalpies -542.473436 Eh
Sum of electronic and thermal Free Energies -542.527801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 -0.5610 -2.5594 2.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3416 -75.4749 -74.9055 3.8704 3.7199 1.4027

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