GENERAL INFO

Title: 000280889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N4
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: -1075.01160528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -3.7209 -0.1898 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5962 -146.4788 -159.5101 0.0477 0.2385 -3.7846

JOB |

Energies

Energy Value Units
SCF Done: -1075.01157859 Eh
Zero-point correction 0.500176 Eh
Thermal correction to Energy 0.526233 Eh
Thermal correction to Enthalpy 0.527177 Eh
Thermal correction to Gibbs Free Energy 0.443049 Eh
Sum of electronic and zero-point Energies -1074.511403 Eh
Sum of electronic and thermal Energies -1074.485345 Eh
Sum of electronic and thermal Enthalpies -1074.484401 Eh
Sum of electronic and thermal Free Energies -1074.568530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -3.7019 0.4224 3.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5919 -146.9448 -159.9740 -0.0047 -0.0205 3.1638

Report data Creative Commons License
This HTML file Creative Commons License