GENERAL INFO

Title: 000190082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 2
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: -576.053252586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8291 -0.0722 -1.6652 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3169 -71.7709 -78.2752 2.3301 -2.9632 -2.9790

JOB |

Energies

Energy Value Units
SCF Done: -576.053220624 Eh
Zero-point correction 0.201311 Eh
Thermal correction to Energy 0.212248 Eh
Thermal correction to Enthalpy 0.213193 Eh
Thermal correction to Gibbs Free Energy 0.165103 Eh
Sum of electronic and zero-point Energies -575.851910 Eh
Sum of electronic and thermal Energies -575.840972 Eh
Sum of electronic and thermal Enthalpies -575.840028 Eh
Sum of electronic and thermal Free Energies -575.888118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8889 0.1116 1.5567 3.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6147 -72.1296 -77.8847 -2.6725 -2.8759 2.8680

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