GENERAL INFO

Title: 000240827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4
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: -800.280159894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7413 -0.7877 0.9613 3.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2630 -104.7656 -114.5886 -2.2837 -0.6573 -1.1770

JOB |

Energies

Energy Value Units
SCF Done: -800.280142562 Eh
Zero-point correction 0.306202 Eh
Thermal correction to Energy 0.322092 Eh
Thermal correction to Enthalpy 0.323036 Eh
Thermal correction to Gibbs Free Energy 0.262871 Eh
Sum of electronic and zero-point Energies -799.973941 Eh
Sum of electronic and thermal Energies -799.958051 Eh
Sum of electronic and thermal Enthalpies -799.957107 Eh
Sum of electronic and thermal Free Energies -800.017272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7724 0.6473 0.9780 3.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9335 -105.1965 -114.1145 -2.1545 0.6725 2.1131

Report data Creative Commons License
This HTML file Creative Commons License