GENERAL INFO

Title: 000061243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.874163328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8600 0.1290 -2.5282 2.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6385 -74.7083 -69.9191 -0.2569 -3.0710 6.3133

JOB |

Energies

Energy Value Units
SCF Done: -500.874165498 Eh
Zero-point correction 0.194765 Eh
Thermal correction to Energy 0.206454 Eh
Thermal correction to Enthalpy 0.207398 Eh
Thermal correction to Gibbs Free Energy 0.155576 Eh
Sum of electronic and zero-point Energies -500.679401 Eh
Sum of electronic and thermal Energies -500.667711 Eh
Sum of electronic and thermal Enthalpies -500.666767 Eh
Sum of electronic and thermal Free Energies -500.718589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6798 -1.2407 2.2685 2.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2807 -78.4614 -65.4863 -2.0607 2.8889 1.8916

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