GENERAL INFO

Title: 000118129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.637433594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 1.1441 -1.1831 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2744 -63.0824 -71.9776 0.7763 -0.1654 -1.6680

JOB |

Energies

Energy Value Units
SCF Done: -467.637431568 Eh
Zero-point correction 0.280714 Eh
Thermal correction to Energy 0.293447 Eh
Thermal correction to Enthalpy 0.294392 Eh
Thermal correction to Gibbs Free Energy 0.243526 Eh
Sum of electronic and zero-point Energies -467.356718 Eh
Sum of electronic and thermal Energies -467.343984 Eh
Sum of electronic and thermal Enthalpies -467.343040 Eh
Sum of electronic and thermal Free Energies -467.393905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6743 -0.9414 -1.1698 1.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3173 -67.1167 -71.9923 4.5820 1.0251 1.1453

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