GENERAL INFO

Title: 000081561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52903
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: -500.895158945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0816 -2.4937 -1.4643 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8517 -68.9905 -73.2107 -6.4250 -2.7799 1.5059

JOB |

Energies

Energy Value Units
SCF Done: -500.895124341 Eh
Zero-point correction 0.196348 Eh
Thermal correction to Energy 0.207835 Eh
Thermal correction to Enthalpy 0.208779 Eh
Thermal correction to Gibbs Free Energy 0.156361 Eh
Sum of electronic and zero-point Energies -500.698776 Eh
Sum of electronic and thermal Energies -500.687289 Eh
Sum of electronic and thermal Enthalpies -500.686345 Eh
Sum of electronic and thermal Free Energies -500.738763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0060 -2.9365 0.2157 3.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5277 -69.0976 -73.5901 -6.8702 0.0309 0.3359

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