GENERAL INFO

Title: 000249848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.734248339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3346 2.4872 -0.2371 2.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8107 -85.3525 -108.6656 -0.5645 0.9323 -2.5046

JOB |

Energies

Energy Value Units
SCF Done: -689.734256385 Eh
Zero-point correction 0.271345 Eh
Thermal correction to Energy 0.286594 Eh
Thermal correction to Enthalpy 0.287538 Eh
Thermal correction to Gibbs Free Energy 0.227437 Eh
Sum of electronic and zero-point Energies -689.462911 Eh
Sum of electronic and thermal Energies -689.447662 Eh
Sum of electronic and thermal Enthalpies -689.446718 Eh
Sum of electronic and thermal Free Energies -689.506820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3506 2.4827 -0.2605 2.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8187 -85.7664 -108.6386 -0.6038 0.7978 -2.6648

Report data Creative Commons License
This HTML file Creative Commons License