GENERAL INFO

Title: 000243004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.343850066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0108 -2.4271 0.6888 3.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9612 -65.5280 -67.7853 7.9155 -0.2587 -2.2823

JOB |

Energies

Energy Value Units
SCF Done: -502.343859777 Eh
Zero-point correction 0.238261 Eh
Thermal correction to Energy 0.248811 Eh
Thermal correction to Enthalpy 0.249756 Eh
Thermal correction to Gibbs Free Energy 0.202775 Eh
Sum of electronic and zero-point Energies -502.105599 Eh
Sum of electronic and thermal Energies -502.095048 Eh
Sum of electronic and thermal Enthalpies -502.094104 Eh
Sum of electronic and thermal Free Energies -502.141085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9834 2.4302 0.7550 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8281 -65.5269 -67.8757 7.9351 0.4635 1.9067

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