GENERAL INFO

Title: 000283925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177900
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: -540.416035511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0588 -4.6143 1.7596 5.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8101 -81.0114 -71.9648 4.9055 -1.2257 3.9350

JOB |

Energies

Energy Value Units
SCF Done: -540.416045091 Eh
Zero-point correction 0.241012 Eh
Thermal correction to Energy 0.252966 Eh
Thermal correction to Enthalpy 0.253910 Eh
Thermal correction to Gibbs Free Energy 0.204170 Eh
Sum of electronic and zero-point Energies -540.175033 Eh
Sum of electronic and thermal Energies -540.163080 Eh
Sum of electronic and thermal Enthalpies -540.162135 Eh
Sum of electronic and thermal Free Energies -540.211875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9214 4.6484 1.8241 5.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6348 -81.3931 -72.0925 4.7577 1.2447 -4.1463

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