GENERAL INFO

Title: 000068602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2
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: -613.648568535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4916 0.1334 -4.2611 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8825 -86.5746 -92.2794 -1.6848 -17.4291 -4.4284

JOB |

Energies

Energy Value Units
SCF Done: -613.648518731 Eh
Zero-point correction 0.259576 Eh
Thermal correction to Energy 0.273973 Eh
Thermal correction to Enthalpy 0.274917 Eh
Thermal correction to Gibbs Free Energy 0.217380 Eh
Sum of electronic and zero-point Energies -613.388943 Eh
Sum of electronic and thermal Energies -613.374546 Eh
Sum of electronic and thermal Enthalpies -613.373602 Eh
Sum of electronic and thermal Free Energies -613.431139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2080 0.8868 4.1939 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6800 -88.8947 -92.7833 5.4219 16.0771 -5.5448

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