GENERAL INFO

Title: 000064160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -533.068483915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4826 0.8488 0.0223 3.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5988 -66.1833 -66.8498 -2.1788 -0.0252 0.0383

JOB |

Energies

Energy Value Units
SCF Done: -533.068680509 Eh
Zero-point correction 0.260606 Eh
Thermal correction to Energy 0.270614 Eh
Thermal correction to Enthalpy 0.271558 Eh
Thermal correction to Gibbs Free Energy 0.225583 Eh
Sum of electronic and zero-point Energies -532.808074 Eh
Sum of electronic and thermal Energies -532.798067 Eh
Sum of electronic and thermal Enthalpies -532.797122 Eh
Sum of electronic and thermal Free Energies -532.843098 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1698 0.9087 -0.0093 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0455 -66.1443 -66.8513 -2.2170 0.0010 0.0159

Report data Creative Commons License
This HTML file Creative Commons License