GENERAL INFO

Title: 000126615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -778.315728486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7950 2.0315 0.1176 2.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6832 -110.2386 -107.1650 8.2773 2.1159 0.5101

JOB |

Energies

Energy Value Units
SCF Done: -778.315731233 Eh
Zero-point correction 0.291107 Eh
Thermal correction to Energy 0.305318 Eh
Thermal correction to Enthalpy 0.306262 Eh
Thermal correction to Gibbs Free Energy 0.248231 Eh
Sum of electronic and zero-point Energies -778.024624 Eh
Sum of electronic and thermal Energies -778.010414 Eh
Sum of electronic and thermal Enthalpies -778.009469 Eh
Sum of electronic and thermal Free Energies -778.067500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8001 -2.0302 0.1048 2.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5563 -110.3961 -107.1601 8.3139 -2.1509 -0.5217

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