GENERAL INFO

Title: 000080687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 8
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: -1250.97170445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 -0.1850 -1.1551 1.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5290 -147.2403 -173.0582 -2.2263 -4.2601 -16.1755

JOB |

Energies

Energy Value Units
SCF Done: -1250.97172450 Eh
Zero-point correction 0.422379 Eh
Thermal correction to Energy 0.450570 Eh
Thermal correction to Enthalpy 0.451514 Eh
Thermal correction to Gibbs Free Energy 0.362118 Eh
Sum of electronic and zero-point Energies -1250.549345 Eh
Sum of electronic and thermal Energies -1250.521154 Eh
Sum of electronic and thermal Enthalpies -1250.520210 Eh
Sum of electronic and thermal Free Energies -1250.609606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 0.2320 1.1461 1.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4923 -139.7696 -180.5227 0.6711 -4.1887 3.7508

Report data Creative Commons License
This HTML file Creative Commons License