GENERAL INFO

Title: 000236300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136506
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: -542.779803444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2372 1.6423 -0.2516 2.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0428 -74.4298 -78.5673 0.2461 -1.1549 -1.0237

JOB |

Energies

Energy Value Units
SCF Done: -542.779781419 Eh
Zero-point correction 0.283693 Eh
Thermal correction to Energy 0.297922 Eh
Thermal correction to Enthalpy 0.298866 Eh
Thermal correction to Gibbs Free Energy 0.243926 Eh
Sum of electronic and zero-point Energies -542.496089 Eh
Sum of electronic and thermal Energies -542.481859 Eh
Sum of electronic and thermal Enthalpies -542.480915 Eh
Sum of electronic and thermal Free Energies -542.535856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2459 -1.6425 -0.2043 2.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1082 -74.3405 -78.6137 0.3042 1.1896 0.9034

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