GENERAL INFO

Title: 000269316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163686
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: -576.037491684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5954 -0.1295 -0.0144 0.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8230 -93.4006 -75.2614 -5.2345 -0.1862 -0.8919

JOB |

Energies

Energy Value Units
SCF Done: -576.037498657 Eh
Zero-point correction 0.201059 Eh
Thermal correction to Energy 0.212765 Eh
Thermal correction to Enthalpy 0.213709 Eh
Thermal correction to Gibbs Free Energy 0.163114 Eh
Sum of electronic and zero-point Energies -575.836440 Eh
Sum of electronic and thermal Energies -575.824734 Eh
Sum of electronic and thermal Enthalpies -575.823790 Eh
Sum of electronic and thermal Free Energies -575.874385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5996 0.1077 0.0161 0.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3259 -92.9680 -75.2818 6.1165 0.2778 -1.0695

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