GENERAL INFO

Title: 000251510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.445884824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3849 3.0351 0.1105 3.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6731 -76.1891 -81.8975 -0.4953 0.0725 0.3972

JOB |

Energies

Energy Value Units
SCF Done: -578.445913076 Eh
Zero-point correction 0.243539 Eh
Thermal correction to Energy 0.258100 Eh
Thermal correction to Enthalpy 0.259044 Eh
Thermal correction to Gibbs Free Energy 0.202608 Eh
Sum of electronic and zero-point Energies -578.202374 Eh
Sum of electronic and thermal Energies -578.187813 Eh
Sum of electronic and thermal Enthalpies -578.186869 Eh
Sum of electronic and thermal Free Energies -578.243305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5774 -2.9418 0.0007 3.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6935 -75.9984 -81.9196 0.6968 -0.0519 -0.0095

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