GENERAL INFO

Title: 000217095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16
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: -504.190519279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6012 -0.3070 0.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1620 -72.9550 -81.6864 0.0001 0.0000 0.5817

JOB |

Energies

Energy Value Units
SCF Done: -504.190527869 Eh
Zero-point correction 0.247049 Eh
Thermal correction to Energy 0.259463 Eh
Thermal correction to Enthalpy 0.260408 Eh
Thermal correction to Gibbs Free Energy 0.206320 Eh
Sum of electronic and zero-point Energies -503.943479 Eh
Sum of electronic and thermal Energies -503.931064 Eh
Sum of electronic and thermal Enthalpies -503.930120 Eh
Sum of electronic and thermal Free Energies -503.984207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5817 0.3422 0.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1640 -73.0838 -81.5888 0.0000 0.0000 -1.0882

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