GENERAL INFO

Title: 000223229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N4
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: -998.952028198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7812 4.0429 0.9431 7.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6045 -128.3077 -151.9508 17.5872 4.2592 1.0285

JOB |

Energies

Energy Value Units
SCF Done: -998.952068368 Eh
Zero-point correction 0.487136 Eh
Thermal correction to Energy 0.513758 Eh
Thermal correction to Enthalpy 0.514703 Eh
Thermal correction to Gibbs Free Energy 0.428190 Eh
Sum of electronic and zero-point Energies -998.464932 Eh
Sum of electronic and thermal Energies -998.438310 Eh
Sum of electronic and thermal Enthalpies -998.437366 Eh
Sum of electronic and thermal Free Energies -998.523879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6010 4.2743 1.0091 7.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8825 -130.6387 -152.1304 20.2494 4.5377 0.2482

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