GENERAL INFO

Title: 000043355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -856.756159670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1075 -1.3013 -0.3987 5.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2137 -139.7542 -122.4995 3.1176 -0.7695 1.9421

JOB |

Energies

Energy Value Units
SCF Done: -856.756186301 Eh
Zero-point correction 0.344173 Eh
Thermal correction to Energy 0.363200 Eh
Thermal correction to Enthalpy 0.364145 Eh
Thermal correction to Gibbs Free Energy 0.294958 Eh
Sum of electronic and zero-point Energies -856.412013 Eh
Sum of electronic and thermal Energies -856.392986 Eh
Sum of electronic and thermal Enthalpies -856.392042 Eh
Sum of electronic and thermal Free Energies -856.461229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0327 1.6078 -0.1750 5.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7921 -140.1045 -122.5276 2.3590 0.9322 -2.1320

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