GENERAL INFO

Title: 000260944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.016419782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7231 -0.0467 -0.5879 0.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3414 -73.2394 -76.3442 -3.0586 -0.6363 2.0484

JOB |

Energies

Energy Value Units
SCF Done: -576.016436381 Eh
Zero-point correction 0.202620 Eh
Thermal correction to Energy 0.213577 Eh
Thermal correction to Enthalpy 0.214521 Eh
Thermal correction to Gibbs Free Energy 0.164862 Eh
Sum of electronic and zero-point Energies -575.813816 Eh
Sum of electronic and thermal Energies -575.802859 Eh
Sum of electronic and thermal Enthalpies -575.801915 Eh
Sum of electronic and thermal Free Energies -575.851575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7031 0.0246 0.6128 0.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5776 -73.1497 -76.3115 3.2745 0.3013 1.9987

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