GENERAL INFO

Title: 000276202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172627
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: -576.018288961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5210 -0.1376 0.5745 1.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5887 -85.0858 -84.3148 6.3637 3.5024 -9.4480

JOB |

Energies

Energy Value Units
SCF Done: -576.018313170 Eh
Zero-point correction 0.197927 Eh
Thermal correction to Energy 0.211177 Eh
Thermal correction to Enthalpy 0.212121 Eh
Thermal correction to Gibbs Free Energy 0.156685 Eh
Sum of electronic and zero-point Energies -575.820387 Eh
Sum of electronic and thermal Energies -575.807136 Eh
Sum of electronic and thermal Enthalpies -575.806192 Eh
Sum of electronic and thermal Free Energies -575.861628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5387 -0.4583 0.2912 1.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4364 -94.9903 -75.6818 4.1224 0.8407 -2.0214

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