GENERAL INFO

Title: 000097880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62352
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: -654.560123908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3258 -1.7422 0.0382 1.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8942 -93.4595 -84.4228 -8.3617 0.0923 0.3308

JOB |

Energies

Energy Value Units
SCF Done: -654.560123357 Eh
Zero-point correction 0.256036 Eh
Thermal correction to Energy 0.270741 Eh
Thermal correction to Enthalpy 0.271686 Eh
Thermal correction to Gibbs Free Energy 0.212146 Eh
Sum of electronic and zero-point Energies -654.304088 Eh
Sum of electronic and thermal Energies -654.289382 Eh
Sum of electronic and thermal Enthalpies -654.288438 Eh
Sum of electronic and thermal Free Energies -654.347978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3454 -1.7384 0.0390 1.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8139 -93.6646 -84.4225 -7.8709 0.0994 0.3179

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