GENERAL INFO

Title: 000083335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 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: -559.529650326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8200 -0.0668 0.7769 1.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2831 -77.3970 -89.5761 0.3200 -2.3368 -1.5525

JOB |

Energies

Energy Value Units
SCF Done: -559.529657858 Eh
Zero-point correction 0.266511 Eh
Thermal correction to Energy 0.279509 Eh
Thermal correction to Enthalpy 0.280453 Eh
Thermal correction to Gibbs Free Energy 0.226688 Eh
Sum of electronic and zero-point Energies -559.263147 Eh
Sum of electronic and thermal Energies -559.250149 Eh
Sum of electronic and thermal Enthalpies -559.249205 Eh
Sum of electronic and thermal Free Energies -559.302970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8167 -0.0678 0.7803 1.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6224 -77.3717 -89.5996 0.3139 -2.2508 -1.4051

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