GENERAL INFO

Title: 000265607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O2
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: -875.762272068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4022 -1.8176 1.0251 4.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1410 -115.2878 -113.8222 -2.0152 -0.6319 -3.1361

JOB |

Energies

Energy Value Units
SCF Done: -875.762258272 Eh
Zero-point correction 0.322910 Eh
Thermal correction to Energy 0.343337 Eh
Thermal correction to Enthalpy 0.344281 Eh
Thermal correction to Gibbs Free Energy 0.271988 Eh
Sum of electronic and zero-point Energies -875.439348 Eh
Sum of electronic and thermal Energies -875.418921 Eh
Sum of electronic and thermal Enthalpies -875.417977 Eh
Sum of electronic and thermal Free Energies -875.490270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4043 1.7880 -1.0671 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9756 -115.3451 -113.6238 1.9452 0.5316 -3.1984

Report data Creative Commons License
This HTML file Creative Commons License