GENERAL INFO

Title: 000048870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -818.706435646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4195 -4.3152 -3.0692 5.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9148 -129.2050 -110.7886 13.2184 -0.2966 -1.5183

JOB |

Energies

Energy Value Units
SCF Done: -818.706438035 Eh
Zero-point correction 0.333161 Eh
Thermal correction to Energy 0.353726 Eh
Thermal correction to Enthalpy 0.354670 Eh
Thermal correction to Gibbs Free Energy 0.283008 Eh
Sum of electronic and zero-point Energies -818.373277 Eh
Sum of electronic and thermal Energies -818.352712 Eh
Sum of electronic and thermal Enthalpies -818.351768 Eh
Sum of electronic and thermal Free Energies -818.423430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5264 -5.2560 -0.5639 5.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6749 -127.0255 -115.6488 9.9294 -8.4745 8.9707

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