GENERAL INFO

Title: 000218413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N6O2
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: -1177.74812395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6484 -1.0221 1.4815 5.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4297 -146.1347 -151.1350 -12.9157 -10.2398 -5.9486

JOB |

Energies

Energy Value Units
SCF Done: -1177.74810482 Eh
Zero-point correction 0.409128 Eh
Thermal correction to Energy 0.433247 Eh
Thermal correction to Enthalpy 0.434191 Eh
Thermal correction to Gibbs Free Energy 0.351470 Eh
Sum of electronic and zero-point Energies -1177.338976 Eh
Sum of electronic and thermal Energies -1177.314858 Eh
Sum of electronic and thermal Enthalpies -1177.313913 Eh
Sum of electronic and thermal Free Energies -1177.396635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6324 -1.8379 -0.2057 5.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7451 -142.7072 -154.7793 0.9109 -15.9138 -2.7775

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