GENERAL INFO

Title: 000186828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112179
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: -654.543290206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4382 -3.5360 2.5321 4.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4824 -92.3081 -86.9621 6.5497 -4.6435 3.3673

JOB |

Energies

Energy Value Units
SCF Done: -654.543338467 Eh
Zero-point correction 0.258470 Eh
Thermal correction to Energy 0.272387 Eh
Thermal correction to Enthalpy 0.273331 Eh
Thermal correction to Gibbs Free Energy 0.217843 Eh
Sum of electronic and zero-point Energies -654.284868 Eh
Sum of electronic and thermal Energies -654.270951 Eh
Sum of electronic and thermal Enthalpies -654.270007 Eh
Sum of electronic and thermal Free Energies -654.325496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3329 -3.0494 -3.1470 4.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9332 -91.0834 -88.8511 -5.1896 -5.4647 -4.4217

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