GENERAL INFO

Title: 000231327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140173
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: -578.433109622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8670 -2.7661 -0.0301 3.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5097 -83.0308 -79.7447 3.9079 0.0195 -0.0484

JOB |

Energies

Energy Value Units
SCF Done: -578.433108414 Eh
Zero-point correction 0.244160 Eh
Thermal correction to Energy 0.258424 Eh
Thermal correction to Enthalpy 0.259368 Eh
Thermal correction to Gibbs Free Energy 0.200632 Eh
Sum of electronic and zero-point Energies -578.188948 Eh
Sum of electronic and thermal Energies -578.174684 Eh
Sum of electronic and thermal Enthalpies -578.173740 Eh
Sum of electronic and thermal Free Energies -578.232477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8711 -2.7635 0.0000 3.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5761 -83.1225 -79.7440 -4.5308 -0.0053 0.0001

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