GENERAL INFO

Title: 000100908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -462.831093243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4205 -1.5388 -0.4015 2.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5776 -58.1094 -70.5092 -6.7831 -0.5676 -1.1067

JOB |

Energies

Energy Value Units
SCF Done: -462.831094596 Eh
Zero-point correction 0.190156 Eh
Thermal correction to Energy 0.201379 Eh
Thermal correction to Enthalpy 0.202324 Eh
Thermal correction to Gibbs Free Energy 0.151856 Eh
Sum of electronic and zero-point Energies -462.640939 Eh
Sum of electronic and thermal Energies -462.629715 Eh
Sum of electronic and thermal Enthalpies -462.628771 Eh
Sum of electronic and thermal Free Energies -462.679238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 -1.5055 0.4418 2.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7298 -58.4542 -70.4089 6.4885 -1.0238 0.8462

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