GENERAL INFO

Title: 000239095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.250054720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9262 3.2293 -0.5308 5.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0446 -69.9370 -67.6418 11.3955 -0.7343 1.4606

JOB |

Energies

Energy Value Units
SCF Done: -465.250052276 Eh
Zero-point correction 0.236173 Eh
Thermal correction to Energy 0.248104 Eh
Thermal correction to Enthalpy 0.249049 Eh
Thermal correction to Gibbs Free Energy 0.197316 Eh
Sum of electronic and zero-point Energies -465.013879 Eh
Sum of electronic and thermal Energies -465.001948 Eh
Sum of electronic and thermal Enthalpies -465.001004 Eh
Sum of electronic and thermal Free Energies -465.052736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8701 3.3083 -0.4508 5.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6848 -70.6571 -67.5426 12.1427 -0.3856 1.3628

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