GENERAL INFO

Title: 000088630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.526942274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7714 1.7297 -0.3985 2.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0953 -82.0159 -86.5073 -9.9864 -1.3811 0.4859

JOB |

Energies

Energy Value Units
SCF Done: -616.526948179 Eh
Zero-point correction 0.250910 Eh
Thermal correction to Energy 0.265897 Eh
Thermal correction to Enthalpy 0.266841 Eh
Thermal correction to Gibbs Free Energy 0.206776 Eh
Sum of electronic and zero-point Energies -616.276039 Eh
Sum of electronic and thermal Energies -616.261051 Eh
Sum of electronic and thermal Enthalpies -616.260107 Eh
Sum of electronic and thermal Free Energies -616.320172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7634 -1.7051 -0.5212 2.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2757 -82.1776 -86.5228 -10.2157 0.7232 -0.1674

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