GENERAL INFO

Title: 000232569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.809150479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2710 0.6580 1.2443 1.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4513 -73.4237 -80.9491 2.2212 -2.5201 -2.7793

JOB |

Energies

Energy Value Units
SCF Done: -542.809148110 Eh
Zero-point correction 0.282921 Eh
Thermal correction to Energy 0.297422 Eh
Thermal correction to Enthalpy 0.298367 Eh
Thermal correction to Gibbs Free Energy 0.239768 Eh
Sum of electronic and zero-point Energies -542.526227 Eh
Sum of electronic and thermal Energies -542.511726 Eh
Sum of electronic and thermal Enthalpies -542.510782 Eh
Sum of electronic and thermal Free Energies -542.569380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2720 0.6450 -1.2509 1.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3734 -73.4379 -80.8865 -2.2262 -2.5993 2.5935

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