GENERAL INFO

Title: 000267686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.286260170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0419 -2.5595 -0.4902 4.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8221 -75.8069 -70.8751 -9.2547 -1.5524 -0.6745

JOB |

Energies

Energy Value Units
SCF Done: -503.286263839 Eh
Zero-point correction 0.244823 Eh
Thermal correction to Energy 0.255340 Eh
Thermal correction to Enthalpy 0.256284 Eh
Thermal correction to Gibbs Free Energy 0.209564 Eh
Sum of electronic and zero-point Energies -503.041441 Eh
Sum of electronic and thermal Energies -503.030924 Eh
Sum of electronic and thermal Enthalpies -503.029980 Eh
Sum of electronic and thermal Free Energies -503.076700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0512 2.5490 0.4875 4.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3229 -75.9160 -70.8714 9.5224 1.5792 -0.6753

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