GENERAL INFO

Title: 000235589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -728.994589115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6711 -2.5097 0.6104 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6392 -104.2340 -101.9121 9.3037 -0.7449 -4.5968

JOB |

Energies

Energy Value Units
SCF Done: -728.994579350 Eh
Zero-point correction 0.298943 Eh
Thermal correction to Energy 0.315075 Eh
Thermal correction to Enthalpy 0.316019 Eh
Thermal correction to Gibbs Free Energy 0.253920 Eh
Sum of electronic and zero-point Energies -728.695637 Eh
Sum of electronic and thermal Energies -728.679505 Eh
Sum of electronic and thermal Enthalpies -728.678561 Eh
Sum of electronic and thermal Free Energies -728.740659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7329 2.4755 -0.6758 2.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0341 -104.3875 -101.6512 -9.1876 0.8421 -4.5454

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