GENERAL INFO

Title: 000140314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72818
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: -504.271034438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 0.0822 -0.0758 0.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6355 -73.5038 -82.0070 0.2251 -1.0030 -0.3534

JOB |

Energies

Energy Value Units
SCF Done: -504.271059281 Eh
Zero-point correction 0.253385 Eh
Thermal correction to Energy 0.263754 Eh
Thermal correction to Enthalpy 0.264698 Eh
Thermal correction to Gibbs Free Energy 0.216554 Eh
Sum of electronic and zero-point Energies -504.017674 Eh
Sum of electronic and thermal Energies -504.007305 Eh
Sum of electronic and thermal Enthalpies -504.006361 Eh
Sum of electronic and thermal Free Energies -504.054505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6492 -0.0875 -0.0643 0.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7707 -73.6741 -81.8427 0.3964 0.9014 -1.2697

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