GENERAL INFO

Title: 000249210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153504
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: -578.394831656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6101 -0.6541 -1.3723 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2357 -78.4006 -79.9781 -1.2079 2.8967 -2.6892

JOB |

Energies

Energy Value Units
SCF Done: -578.394729568 Eh
Zero-point correction 0.245645 Eh
Thermal correction to Energy 0.258383 Eh
Thermal correction to Enthalpy 0.259327 Eh
Thermal correction to Gibbs Free Energy 0.206001 Eh
Sum of electronic and zero-point Energies -578.149085 Eh
Sum of electronic and thermal Energies -578.136347 Eh
Sum of electronic and thermal Enthalpies -578.135403 Eh
Sum of electronic and thermal Free Energies -578.188729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6463 -0.8121 1.2672 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6032 -78.8300 -79.9597 0.4999 2.5852 2.3241

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