GENERAL INFO

Title: 000232648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H30N4O
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: -806.513039624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 0.7226 4.1244 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5318 -107.7471 -109.4091 1.1811 1.3407 8.3276

JOB |

Energies

Energy Value Units
SCF Done: -806.513012452 Eh
Zero-point correction 0.428261 Eh
Thermal correction to Energy 0.452011 Eh
Thermal correction to Enthalpy 0.452955 Eh
Thermal correction to Gibbs Free Energy 0.371058 Eh
Sum of electronic and zero-point Energies -806.084752 Eh
Sum of electronic and thermal Energies -806.061002 Eh
Sum of electronic and thermal Enthalpies -806.060057 Eh
Sum of electronic and thermal Free Energies -806.141955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 -3.5998 2.1402 4.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5675 -100.4618 -116.9906 1.7486 -0.2320 2.2506

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