GENERAL INFO

Title: 000081629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -613.578931778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3460 0.7786 -1.6711 1.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1791 -87.7168 -91.9566 -5.5808 -6.8716 3.2229

JOB |

Energies

Energy Value Units
SCF Done: -613.578934315 Eh
Zero-point correction 0.343643 Eh
Thermal correction to Energy 0.360604 Eh
Thermal correction to Enthalpy 0.361548 Eh
Thermal correction to Gibbs Free Energy 0.298053 Eh
Sum of electronic and zero-point Energies -613.235291 Eh
Sum of electronic and thermal Energies -613.218330 Eh
Sum of electronic and thermal Enthalpies -613.217386 Eh
Sum of electronic and thermal Free Energies -613.280882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 0.7515 1.6834 1.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0722 -87.6290 -92.1553 5.5819 -6.7705 -3.0358

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