GENERAL INFO

Title: 000098145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.181799337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0631 0.0767 -2.7880 3.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7705 -63.2920 -64.8991 -0.1827 8.5954 0.1481

JOB |

Energies

Energy Value Units
SCF Done: -427.181804123 Eh
Zero-point correction 0.226582 Eh
Thermal correction to Energy 0.239613 Eh
Thermal correction to Enthalpy 0.240557 Eh
Thermal correction to Gibbs Free Energy 0.186275 Eh
Sum of electronic and zero-point Energies -426.955222 Eh
Sum of electronic and thermal Energies -426.942191 Eh
Sum of electronic and thermal Enthalpies -426.941247 Eh
Sum of electronic and thermal Free Energies -426.995529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0340 -0.0124 -2.8102 3.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8136 -63.2865 -65.2145 -0.0419 -8.7746 -0.0059

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