GENERAL INFO

Title: 000026490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -612.427541200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4652 -2.0170 1.9014 3.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8315 -81.5684 -82.8093 -13.1649 6.2492 -0.1373

JOB |

Energies

Energy Value Units
SCF Done: -612.427470457 Eh
Zero-point correction 0.319910 Eh
Thermal correction to Energy 0.335750 Eh
Thermal correction to Enthalpy 0.336694 Eh
Thermal correction to Gibbs Free Energy 0.275636 Eh
Sum of electronic and zero-point Energies -612.107560 Eh
Sum of electronic and thermal Energies -612.091721 Eh
Sum of electronic and thermal Enthalpies -612.090777 Eh
Sum of electronic and thermal Free Energies -612.151835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5267 1.9197 1.9525 3.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5339 -83.2688 -82.4095 -12.7808 -6.4994 0.1417

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