GENERAL INFO

Title: 000050608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32772
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: -502.326621814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2616 0.3521 1.4908 1.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1813 -66.6519 -71.4397 2.8287 -3.7396 -1.5850

JOB |

Energies

Energy Value Units
SCF Done: -502.326607191 Eh
Zero-point correction 0.231200 Eh
Thermal correction to Energy 0.245335 Eh
Thermal correction to Enthalpy 0.246279 Eh
Thermal correction to Gibbs Free Energy 0.186735 Eh
Sum of electronic and zero-point Energies -502.095407 Eh
Sum of electronic and thermal Energies -502.081272 Eh
Sum of electronic and thermal Enthalpies -502.080328 Eh
Sum of electronic and thermal Free Energies -502.139872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2393 -0.0798 -1.5331 1.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3428 -66.1790 -71.6305 -3.5195 3.4206 -0.7115

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