GENERAL INFO

Title: 000007193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -616.525574481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2574 -2.2248 0.1834 2.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6460 -85.6088 -86.9421 0.0031 -0.1908 -0.2307

JOB |

Energies

Energy Value Units
SCF Done: -616.525574009 Eh
Zero-point correction 0.251449 Eh
Thermal correction to Energy 0.265952 Eh
Thermal correction to Enthalpy 0.266896 Eh
Thermal correction to Gibbs Free Energy 0.207986 Eh
Sum of electronic and zero-point Energies -616.274125 Eh
Sum of electronic and thermal Energies -616.259622 Eh
Sum of electronic and thermal Enthalpies -616.258678 Eh
Sum of electronic and thermal Free Energies -616.317588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2528 -2.2328 -0.0191 2.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7610 -85.5770 -86.9733 0.4941 -0.0192 -0.0235

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