GENERAL INFO

Title: 000290350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N
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: -559.558528273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9375 0.0031 -0.7776 1.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2401 -77.5740 -88.7721 -0.0464 0.7618 0.7141

JOB |

Energies

Energy Value Units
SCF Done: -559.558519544 Eh
Zero-point correction 0.269463 Eh
Thermal correction to Energy 0.280947 Eh
Thermal correction to Enthalpy 0.281891 Eh
Thermal correction to Gibbs Free Energy 0.232290 Eh
Sum of electronic and zero-point Energies -559.289057 Eh
Sum of electronic and thermal Energies -559.277573 Eh
Sum of electronic and thermal Enthalpies -559.276629 Eh
Sum of electronic and thermal Free Energies -559.326230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9369 -0.0053 0.7783 1.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5151 -77.5598 -88.8011 0.0372 0.6464 -0.5913

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