GENERAL INFO

Title: 000287668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.388536917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9684 0.0812 -0.0401 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8514 -78.4953 -70.6862 -3.5958 -0.2581 -1.3666

JOB |

Energies

Energy Value Units
SCF Done: -540.388486016 Eh
Zero-point correction 0.239514 Eh
Thermal correction to Energy 0.251877 Eh
Thermal correction to Enthalpy 0.252821 Eh
Thermal correction to Gibbs Free Energy 0.202863 Eh
Sum of electronic and zero-point Energies -540.148972 Eh
Sum of electronic and thermal Energies -540.136609 Eh
Sum of electronic and thermal Enthalpies -540.135665 Eh
Sum of electronic and thermal Free Energies -540.185623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9675 0.0500 0.1160 2.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7305 -78.6726 -70.8517 3.5921 0.4569 -1.8433

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