GENERAL INFO

Title: 000255062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N8O
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: -1212.01750496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7603 -0.1751 -2.6544 5.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6167 -128.8132 -155.2168 20.9987 -5.2347 -11.2858

JOB |

Energies

Energy Value Units
SCF Done: -1212.01747926 Eh
Zero-point correction 0.413606 Eh
Thermal correction to Energy 0.440831 Eh
Thermal correction to Enthalpy 0.441775 Eh
Thermal correction to Gibbs Free Energy 0.355247 Eh
Sum of electronic and zero-point Energies -1211.603874 Eh
Sum of electronic and thermal Energies -1211.576649 Eh
Sum of electronic and thermal Enthalpies -1211.575704 Eh
Sum of electronic and thermal Free Energies -1211.662232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7982 0.3543 2.5670 5.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4695 -124.7849 -158.8103 -21.5899 -0.1441 6.8080

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