GENERAL INFO

Title: 000237541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4
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: -837.147215980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6448 2.9850 -1.6787 4.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0083 -125.4823 -108.3064 -13.5061 0.1565 5.3219

JOB |

Energies

Energy Value Units
SCF Done: -837.147226656 Eh
Zero-point correction 0.289875 Eh
Thermal correction to Energy 0.305609 Eh
Thermal correction to Enthalpy 0.306553 Eh
Thermal correction to Gibbs Free Energy 0.244980 Eh
Sum of electronic and zero-point Energies -836.857352 Eh
Sum of electronic and thermal Energies -836.841618 Eh
Sum of electronic and thermal Enthalpies -836.840674 Eh
Sum of electronic and thermal Free Energies -836.902247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 2.2419 -1.5664 4.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8567 -118.2491 -110.5232 -13.6434 1.5878 4.7208

Report data Creative Commons License
This HTML file Creative Commons License