GENERAL INFO

Title: 000122442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 5
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: -783.131688451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4315 0.0044 0.9770 1.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6967 -97.4619 -113.1309 0.0595 8.5512 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -783.131691418 Eh
Zero-point correction 0.375531 Eh
Thermal correction to Energy 0.395605 Eh
Thermal correction to Enthalpy 0.396549 Eh
Thermal correction to Gibbs Free Energy 0.324076 Eh
Sum of electronic and zero-point Energies -782.756160 Eh
Sum of electronic and thermal Energies -782.736086 Eh
Sum of electronic and thermal Enthalpies -782.735142 Eh
Sum of electronic and thermal Free Energies -782.807615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4295 0.0080 -0.9800 1.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9871 -97.4610 -113.1133 0.0421 -8.8306 0.0535

Report data Creative Commons License
This HTML file Creative Commons License