GENERAL INFO

Title: 000284549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N6O
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: -1183.52487899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7122 -1.7274 0.4540 4.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3905 -163.7348 -159.4168 -27.3517 -3.4448 -1.9350

JOB |

Energies

Energy Value Units
SCF Done: -1183.52488699 Eh
Zero-point correction 0.501200 Eh
Thermal correction to Energy 0.531225 Eh
Thermal correction to Enthalpy 0.532170 Eh
Thermal correction to Gibbs Free Energy 0.435108 Eh
Sum of electronic and zero-point Energies -1183.023687 Eh
Sum of electronic and thermal Energies -1182.993662 Eh
Sum of electronic and thermal Enthalpies -1182.992717 Eh
Sum of electronic and thermal Free Energies -1183.089779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7313 1.7101 -0.3466 4.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9898 -164.3010 -159.6169 26.6057 4.9178 -2.2417

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