GENERAL INFO

Title: 000139081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -424.790179386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5013 -0.3321 0.3962 4.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5486 -55.1286 -59.4055 -0.7475 1.3774 -0.1500

JOB |

Energies

Energy Value Units
SCF Done: -424.790223171 Eh
Zero-point correction 0.189178 Eh
Thermal correction to Energy 0.197553 Eh
Thermal correction to Enthalpy 0.198497 Eh
Thermal correction to Gibbs Free Energy 0.156106 Eh
Sum of electronic and zero-point Energies -424.601045 Eh
Sum of electronic and thermal Energies -424.592671 Eh
Sum of electronic and thermal Enthalpies -424.591726 Eh
Sum of electronic and thermal Free Energies -424.634117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5104 0.3865 0.1909 4.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0286 -55.1107 -59.3099 -0.7991 -0.7993 0.0057

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