GENERAL INFO

Title: 000113514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -541.356380788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2255 1.3459 -0.6429 1.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8601 -74.6623 -80.6902 5.7421 -3.9229 -1.6344

JOB |

Energies

Energy Value Units
SCF Done: -541.356382894 Eh
Zero-point correction 0.248343 Eh
Thermal correction to Energy 0.260762 Eh
Thermal correction to Enthalpy 0.261707 Eh
Thermal correction to Gibbs Free Energy 0.208952 Eh
Sum of electronic and zero-point Energies -541.108040 Eh
Sum of electronic and thermal Energies -541.095621 Eh
Sum of electronic and thermal Enthalpies -541.094676 Eh
Sum of electronic and thermal Free Energies -541.147431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2041 1.3254 0.7205 1.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3173 -75.0055 -80.5682 -5.3996 -4.1733 1.8375

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