GENERAL INFO

Title: 000291423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181881
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: -578.317307595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5213 0.3598 -0.4913 2.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7371 -72.3045 -78.0112 2.7693 -7.1867 0.0967

JOB |

Energies

Energy Value Units
SCF Done: -578.317302334 Eh
Zero-point correction 0.244007 Eh
Thermal correction to Energy 0.257556 Eh
Thermal correction to Enthalpy 0.258500 Eh
Thermal correction to Gibbs Free Energy 0.202788 Eh
Sum of electronic and zero-point Energies -578.073295 Eh
Sum of electronic and thermal Energies -578.059746 Eh
Sum of electronic and thermal Enthalpies -578.058802 Eh
Sum of electronic and thermal Free Energies -578.114514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5017 0.3839 0.5670 2.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1872 -72.2398 -78.6011 -3.1219 -7.2517 -0.7846

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