GENERAL INFO

Title: 000246763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151460
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: -500.896174568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9198 1.4039 -0.0386 1.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2983 -63.5549 -73.3645 6.8432 2.0006 1.7455

JOB |

Energies

Energy Value Units
SCF Done: -500.896210888 Eh
Zero-point correction 0.197669 Eh
Thermal correction to Energy 0.208118 Eh
Thermal correction to Enthalpy 0.209063 Eh
Thermal correction to Gibbs Free Energy 0.160969 Eh
Sum of electronic and zero-point Energies -500.698542 Eh
Sum of electronic and thermal Energies -500.688092 Eh
Sum of electronic and thermal Enthalpies -500.687148 Eh
Sum of electronic and thermal Free Energies -500.735242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9518 -1.2881 0.5040 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5806 -63.3539 -73.3596 -6.9865 0.5113 -1.8717

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