GENERAL INFO

Title: 000140749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72458
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: -613.644651838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0007 -0.6189 -0.0008 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2114 -80.5777 -94.2582 0.5660 -0.0095 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -613.644611629 Eh
Zero-point correction 0.259998 Eh
Thermal correction to Energy 0.273129 Eh
Thermal correction to Enthalpy 0.274074 Eh
Thermal correction to Gibbs Free Energy 0.221534 Eh
Sum of electronic and zero-point Energies -613.384613 Eh
Sum of electronic and thermal Energies -613.371482 Eh
Sum of electronic and thermal Enthalpies -613.370538 Eh
Sum of electronic and thermal Free Energies -613.423077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8385 1.1524 -0.0001 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9023 -79.7379 -94.2571 0.7131 -0.0025 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License