GENERAL INFO

Title: 000229377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141634
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: -542.804565086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 1.4623 0.3154 1.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9440 -80.2093 -74.4677 -1.3890 0.5387 -1.5504

JOB |

Energies

Energy Value Units
SCF Done: -542.804574044 Eh
Zero-point correction 0.283078 Eh
Thermal correction to Energy 0.298838 Eh
Thermal correction to Enthalpy 0.299782 Eh
Thermal correction to Gibbs Free Energy 0.237227 Eh
Sum of electronic and zero-point Energies -542.521496 Eh
Sum of electronic and thermal Energies -542.505736 Eh
Sum of electronic and thermal Enthalpies -542.504792 Eh
Sum of electronic and thermal Free Energies -542.567347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4332 0.9435 -1.1642 1.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9991 -77.1403 -77.6813 -0.0259 1.6550 3.3798

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