GENERAL INFO

Title: 000082745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -692.047472584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0344 -0.0002 0.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8491 -95.7333 -108.2093 0.0032 -6.2686 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -692.047450118 Eh
Zero-point correction 0.397088 Eh
Thermal correction to Energy 0.416600 Eh
Thermal correction to Enthalpy 0.417544 Eh
Thermal correction to Gibbs Free Energy 0.347290 Eh
Sum of electronic and zero-point Energies -691.650362 Eh
Sum of electronic and thermal Energies -691.630850 Eh
Sum of electronic and thermal Enthalpies -691.629906 Eh
Sum of electronic and thermal Free Energies -691.700160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0344 -0.0001 0.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6644 -95.7354 -108.3952 -0.0006 6.0492 0.0011

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