GENERAL INFO

Title: 000250468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156184
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: -542.773178298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2193 1.1997 -0.3909 2.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6988 -82.8253 -76.7892 -0.9493 2.9710 3.3805

JOB |

Energies

Energy Value Units
SCF Done: -542.773092293 Eh
Zero-point correction 0.284942 Eh
Thermal correction to Energy 0.299055 Eh
Thermal correction to Enthalpy 0.299999 Eh
Thermal correction to Gibbs Free Energy 0.245551 Eh
Sum of electronic and zero-point Energies -542.488150 Eh
Sum of electronic and thermal Energies -542.474037 Eh
Sum of electronic and thermal Enthalpies -542.473093 Eh
Sum of electronic and thermal Free Energies -542.527541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2580 1.1620 0.2659 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7710 -83.5523 -76.1278 0.5616 2.8361 -2.7386

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