GENERAL INFO

Title: 000117478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.337742177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2798 -1.7718 -0.1728 1.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0136 -72.4043 -68.7782 2.8074 0.2388 -0.3450

JOB |

Energies

Energy Value Units
SCF Done: -502.337728626 Eh
Zero-point correction 0.231562 Eh
Thermal correction to Energy 0.245404 Eh
Thermal correction to Enthalpy 0.246348 Eh
Thermal correction to Gibbs Free Energy 0.189473 Eh
Sum of electronic and zero-point Energies -502.106167 Eh
Sum of electronic and thermal Energies -502.092324 Eh
Sum of electronic and thermal Enthalpies -502.091380 Eh
Sum of electronic and thermal Free Energies -502.148256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3101 -1.7721 -0.1051 1.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8729 -72.5329 -68.7550 2.5756 0.1815 -0.1886

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