GENERAL INFO

Title: 000133755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -763.424349267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 2.8807 -0.3241 2.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8245 -102.8641 -102.2008 12.9915 -1.9505 -2.0111

JOB |

Energies

Energy Value Units
SCF Done: -763.424332262 Eh
Zero-point correction 0.321650 Eh
Thermal correction to Energy 0.339018 Eh
Thermal correction to Enthalpy 0.339962 Eh
Thermal correction to Gibbs Free Energy 0.273953 Eh
Sum of electronic and zero-point Energies -763.102682 Eh
Sum of electronic and thermal Energies -763.085315 Eh
Sum of electronic and thermal Enthalpies -763.084370 Eh
Sum of electronic and thermal Free Energies -763.150379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 2.8717 0.4147 2.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4908 -102.0748 -103.2387 12.6074 1.3126 -1.9554

Report data Creative Commons License
This HTML file Creative Commons License