GENERAL INFO

Title: 000243208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.366061808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2471 -0.1510 -1.4581 2.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3528 -73.6743 -73.6162 -0.9714 2.5557 -0.4857

JOB |

Energies

Energy Value Units
SCF Done: -540.366063212 Eh
Zero-point correction 0.243206 Eh
Thermal correction to Energy 0.254284 Eh
Thermal correction to Enthalpy 0.255228 Eh
Thermal correction to Gibbs Free Energy 0.206276 Eh
Sum of electronic and zero-point Energies -540.122857 Eh
Sum of electronic and thermal Energies -540.111779 Eh
Sum of electronic and thermal Enthalpies -540.110835 Eh
Sum of electronic and thermal Free Energies -540.159787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2472 -0.1615 1.4569 2.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6635 -73.6898 -73.6560 0.9050 2.4089 0.4790

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