GENERAL INFO

Title: 000097782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.900267158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6048 -0.2306 -0.0530 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6740 -73.3217 -64.0037 -1.6869 1.7841 -4.7939

JOB |

Energies

Energy Value Units
SCF Done: -500.900283878 Eh
Zero-point correction 0.196684 Eh
Thermal correction to Energy 0.208007 Eh
Thermal correction to Enthalpy 0.208952 Eh
Thermal correction to Gibbs Free Energy 0.158844 Eh
Sum of electronic and zero-point Energies -500.703600 Eh
Sum of electronic and thermal Energies -500.692276 Eh
Sum of electronic and thermal Enthalpies -500.691332 Eh
Sum of electronic and thermal Free Energies -500.741440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5875 0.3532 -0.2982 4.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8075 -62.5758 -75.2169 -3.5820 1.2217 1.8895

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