GENERAL INFO

Title: 000007664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4211
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: -654.560445106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7046 0.1021 1.4658 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7741 -85.2646 -92.0230 0.7090 -2.5742 -5.5664

JOB |

Energies

Energy Value Units
SCF Done: -654.560424369 Eh
Zero-point correction 0.256259 Eh
Thermal correction to Energy 0.271783 Eh
Thermal correction to Enthalpy 0.272727 Eh
Thermal correction to Gibbs Free Energy 0.209517 Eh
Sum of electronic and zero-point Energies -654.304166 Eh
Sum of electronic and thermal Energies -654.288641 Eh
Sum of electronic and thermal Enthalpies -654.287697 Eh
Sum of electronic and thermal Free Energies -654.350908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6862 -0.2895 -1.4494 1.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3449 -82.8980 -94.3856 -1.2947 -1.6966 3.0949

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