GENERAL INFO

Title: 000218995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O2
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: -1068.37194033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9953 0.4513 -0.7678 2.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4465 -136.3942 -144.9054 10.5463 0.7024 3.9032

JOB |

Energies

Energy Value Units
SCF Done: -1068.37188084 Eh
Zero-point correction 0.395245 Eh
Thermal correction to Energy 0.419956 Eh
Thermal correction to Enthalpy 0.420900 Eh
Thermal correction to Gibbs Free Energy 0.337493 Eh
Sum of electronic and zero-point Energies -1067.976636 Eh
Sum of electronic and thermal Energies -1067.951925 Eh
Sum of electronic and thermal Enthalpies -1067.950981 Eh
Sum of electronic and thermal Free Energies -1068.034388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9980 0.3035 0.8316 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0457 -135.0110 -146.0781 -10.5380 -1.3102 -1.9196

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