GENERAL INFO

Title: 000156356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -654.573857281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1893 0.4330 -0.8319 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4010 -86.3661 -90.4378 4.0198 -5.0034 0.1502

JOB |

Energies

Energy Value Units
SCF Done: -654.573823074 Eh
Zero-point correction 0.255198 Eh
Thermal correction to Energy 0.270942 Eh
Thermal correction to Enthalpy 0.271886 Eh
Thermal correction to Gibbs Free Energy 0.210623 Eh
Sum of electronic and zero-point Energies -654.318625 Eh
Sum of electronic and thermal Energies -654.302881 Eh
Sum of electronic and thermal Enthalpies -654.301937 Eh
Sum of electronic and thermal Free Energies -654.363200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1715 -0.7478 -0.6013 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9529 -87.3743 -89.7939 5.3031 3.2305 -1.6110

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