GENERAL INFO

Title: 000154186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 1
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: -655.471739640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0573 -0.5737 1.0313 1.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3330 -73.4085 -103.0512 -0.3911 1.3647 -0.6017

JOB |

Energies

Energy Value Units
SCF Done: -655.471694442 Eh
Zero-point correction 0.262228 Eh
Thermal correction to Energy 0.277866 Eh
Thermal correction to Enthalpy 0.278810 Eh
Thermal correction to Gibbs Free Energy 0.219387 Eh
Sum of electronic and zero-point Energies -655.209467 Eh
Sum of electronic and thermal Energies -655.193828 Eh
Sum of electronic and thermal Enthalpies -655.192884 Eh
Sum of electronic and thermal Free Energies -655.252308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 0.4289 -1.0980 1.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7444 -74.7817 -102.1865 -2.9864 -0.9046 -4.7044

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