GENERAL INFO

Title: 000034884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16
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: -504.279586440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6235 0.2432 -0.0411 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9566 -71.7404 -82.4323 -0.8626 1.6506 -0.2203

JOB |

Energies

Energy Value Units
SCF Done: -504.279575325 Eh
Zero-point correction 0.249116 Eh
Thermal correction to Energy 0.261548 Eh
Thermal correction to Enthalpy 0.262492 Eh
Thermal correction to Gibbs Free Energy 0.211396 Eh
Sum of electronic and zero-point Energies -504.030459 Eh
Sum of electronic and thermal Energies -504.018027 Eh
Sum of electronic and thermal Enthalpies -504.017083 Eh
Sum of electronic and thermal Free Energies -504.068180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6471 0.1714 -0.0384 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8111 -71.9574 -82.4417 -0.9584 1.6417 0.0053

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