GENERAL INFO

Title: 000234157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138215
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: -689.739533881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2989 0.7762 -0.6744 5.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5396 -99.5004 -98.0877 -2.7191 1.3526 -7.5235

JOB |

Energies

Energy Value Units
SCF Done: -689.739516747 Eh
Zero-point correction 0.270432 Eh
Thermal correction to Energy 0.286148 Eh
Thermal correction to Enthalpy 0.287092 Eh
Thermal correction to Gibbs Free Energy 0.226056 Eh
Sum of electronic and zero-point Energies -689.469085 Eh
Sum of electronic and thermal Energies -689.453368 Eh
Sum of electronic and thermal Enthalpies -689.452424 Eh
Sum of electronic and thermal Free Energies -689.513461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3026 -1.0081 -0.0656 5.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3542 -91.2920 -106.3053 3.2149 1.0227 -0.8733

Report data Creative Commons License
This HTML file Creative Commons License