GENERAL INFO

Title: 000282113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2
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: -727.777687062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2415 -92.7312 -112.9890 -5.1510 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -727.777690678 Eh
Zero-point correction 0.274703 Eh
Thermal correction to Energy 0.291317 Eh
Thermal correction to Enthalpy 0.292262 Eh
Thermal correction to Gibbs Free Energy 0.229066 Eh
Sum of electronic and zero-point Energies -727.502988 Eh
Sum of electronic and thermal Energies -727.486373 Eh
Sum of electronic and thermal Enthalpies -727.485429 Eh
Sum of electronic and thermal Free Energies -727.548625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0446 -92.9285 -112.9886 -4.9226 -0.0001 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License