GENERAL INFO

Title: 000200847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -728.978979178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0569 -1.9391 -0.3301 2.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4163 -101.7309 -108.9970 -7.9342 -4.6388 0.9894

JOB |

Energies

Energy Value Units
SCF Done: -728.978869269 Eh
Zero-point correction 0.381970 Eh
Thermal correction to Energy 0.400935 Eh
Thermal correction to Enthalpy 0.401879 Eh
Thermal correction to Gibbs Free Energy 0.334859 Eh
Sum of electronic and zero-point Energies -728.596900 Eh
Sum of electronic and thermal Energies -728.577934 Eh
Sum of electronic and thermal Enthalpies -728.576990 Eh
Sum of electronic and thermal Free Energies -728.644010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0885 1.9330 -0.0377 2.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0182 -101.9024 -109.3017 -8.1036 2.9591 0.1525

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