GENERAL INFO

Title: 000073776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -540.401412667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9079 -2.4375 -1.4144 3.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1692 -76.1573 -74.6117 8.8411 3.8707 -2.9047

JOB |

Energies

Energy Value Units
SCF Done: -540.401436982 Eh
Zero-point correction 0.241047 Eh
Thermal correction to Energy 0.253783 Eh
Thermal correction to Enthalpy 0.254727 Eh
Thermal correction to Gibbs Free Energy 0.200636 Eh
Sum of electronic and zero-point Energies -540.160390 Eh
Sum of electronic and thermal Energies -540.147654 Eh
Sum of electronic and thermal Enthalpies -540.146710 Eh
Sum of electronic and thermal Free Energies -540.200801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9200 2.7637 0.5097 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0596 -77.8804 -72.7660 -9.5844 -0.2383 -1.3436

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