GENERAL INFO

Title: 000135464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -859.670257013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2510 -1.9672 0.0016 5.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2847 -77.0195 -128.2267 -4.2014 -0.0776 -0.5937

JOB |

Energies

Energy Value Units
SCF Done: -859.670262875 Eh
Zero-point correction 0.320108 Eh
Thermal correction to Energy 0.338842 Eh
Thermal correction to Enthalpy 0.339786 Eh
Thermal correction to Gibbs Free Energy 0.272347 Eh
Sum of electronic and zero-point Energies -859.350155 Eh
Sum of electronic and thermal Energies -859.331421 Eh
Sum of electronic and thermal Enthalpies -859.330477 Eh
Sum of electronic and thermal Free Energies -859.397916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0362 -1.7665 0.0099 5.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7778 -77.1345 -128.2340 4.3034 -0.0158 -0.0126

Report data Creative Commons License
This HTML file Creative Commons License