GENERAL INFO

Title: 000061408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44843
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: -502.327569584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 0.2094 1.4556 1.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4219 -65.4431 -73.4641 0.4417 0.9228 -0.3819

JOB |

Energies

Energy Value Units
SCF Done: -502.327585334 Eh
Zero-point correction 0.231789 Eh
Thermal correction to Energy 0.245542 Eh
Thermal correction to Enthalpy 0.246487 Eh
Thermal correction to Gibbs Free Energy 0.190005 Eh
Sum of electronic and zero-point Energies -502.095796 Eh
Sum of electronic and thermal Energies -502.082043 Eh
Sum of electronic and thermal Enthalpies -502.081099 Eh
Sum of electronic and thermal Free Energies -502.137580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2094 0.2292 -1.4717 1.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6314 -65.7641 -73.0251 1.3686 0.0680 2.1776

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