GENERAL INFO

Title: 000278829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N4
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: -1027.51649849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 2.2352 1.2653 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4538 -130.8254 -146.1347 -3.3026 -4.9426 8.9208

JOB |

Energies

Energy Value Units
SCF Done: -1027.51648697 Eh
Zero-point correction 0.318843 Eh
Thermal correction to Energy 0.338010 Eh
Thermal correction to Enthalpy 0.338954 Eh
Thermal correction to Gibbs Free Energy 0.271638 Eh
Sum of electronic and zero-point Energies -1027.197644 Eh
Sum of electronic and thermal Energies -1027.178477 Eh
Sum of electronic and thermal Enthalpies -1027.177533 Eh
Sum of electronic and thermal Free Energies -1027.244849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3371 2.4272 -1.0598 2.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8752 -131.0326 -148.6598 0.3160 -4.6450 -5.0547

Report data Creative Commons License
This HTML file Creative Commons License