GENERAL INFO

Title: 000290154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O
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: -500.919814564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0283 -2.6237 1.6310 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6859 -75.7598 -70.1594 -3.5044 2.3496 8.8033

JOB |

Energies

Energy Value Units
SCF Done: -500.919791068 Eh
Zero-point correction 0.198522 Eh
Thermal correction to Energy 0.208798 Eh
Thermal correction to Enthalpy 0.209743 Eh
Thermal correction to Gibbs Free Energy 0.161021 Eh
Sum of electronic and zero-point Energies -500.721269 Eh
Sum of electronic and thermal Energies -500.710993 Eh
Sum of electronic and thermal Enthalpies -500.710048 Eh
Sum of electronic and thermal Free Energies -500.758770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0563 -2.7947 1.2943 3.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7959 -78.0779 -68.0604 -3.3232 1.7162 7.8802

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