GENERAL INFO

Title: 000110129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -578.453035773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 -2.6055 -0.2585 3.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6996 -79.0157 -81.8209 4.3527 2.2046 0.3546

JOB |

Energies

Energy Value Units
SCF Done: -578.453031351 Eh
Zero-point correction 0.244995 Eh
Thermal correction to Energy 0.259140 Eh
Thermal correction to Enthalpy 0.260084 Eh
Thermal correction to Gibbs Free Energy 0.203093 Eh
Sum of electronic and zero-point Energies -578.208037 Eh
Sum of electronic and thermal Energies -578.193891 Eh
Sum of electronic and thermal Enthalpies -578.192947 Eh
Sum of electronic and thermal Free Energies -578.249938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8708 -2.5792 0.2553 3.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4667 -79.0076 -82.0034 -4.1962 1.4577 0.1836

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