GENERAL INFO

Title: 000135755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1066.70549100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1592 -1.7897 1.0274 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8180 -130.1420 -150.0310 6.7188 -0.6544 -6.8649

JOB |

Energies

Energy Value Units
SCF Done: -1066.70552295 Eh
Zero-point correction 0.345511 Eh
Thermal correction to Energy 0.366331 Eh
Thermal correction to Enthalpy 0.367275 Eh
Thermal correction to Gibbs Free Energy 0.292142 Eh
Sum of electronic and zero-point Energies -1066.360012 Eh
Sum of electronic and thermal Energies -1066.339192 Eh
Sum of electronic and thermal Enthalpies -1066.338248 Eh
Sum of electronic and thermal Free Energies -1066.413381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0855 -1.8551 0.9134 2.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7250 -131.5959 -150.6909 6.7656 -2.3165 -5.7990

Report data Creative Commons License
This HTML file Creative Commons License