GENERAL INFO

Title: 000108969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4
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: -840.740249377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1830 -1.5263 0.7505 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6588 -103.7646 -125.7992 0.6681 -0.3804 2.8548

JOB |

Energies

Energy Value Units
SCF Done: -840.740235075 Eh
Zero-point correction 0.354436 Eh
Thermal correction to Energy 0.373991 Eh
Thermal correction to Enthalpy 0.374936 Eh
Thermal correction to Gibbs Free Energy 0.303236 Eh
Sum of electronic and zero-point Energies -840.385799 Eh
Sum of electronic and thermal Energies -840.366244 Eh
Sum of electronic and thermal Enthalpies -840.365300 Eh
Sum of electronic and thermal Free Energies -840.436999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3067 -1.4093 0.9202 1.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6027 -103.5865 -126.3230 1.1092 -0.3740 0.4900

Report data Creative Commons License
This HTML file Creative Commons License