GENERAL INFO

Title: 000215323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O
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: -993.182460186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6169 2.3896 -0.7640 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5192 -141.1542 -134.1887 2.9684 4.1375 1.5549

JOB |

Energies

Energy Value Units
SCF Done: -993.182429783 Eh
Zero-point correction 0.393612 Eh
Thermal correction to Energy 0.415317 Eh
Thermal correction to Enthalpy 0.416261 Eh
Thermal correction to Gibbs Free Energy 0.339443 Eh
Sum of electronic and zero-point Energies -992.788817 Eh
Sum of electronic and thermal Energies -992.767113 Eh
Sum of electronic and thermal Enthalpies -992.766169 Eh
Sum of electronic and thermal Free Energies -992.842987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8671 -2.2302 -0.6687 2.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8897 -141.0724 -133.8721 1.5138 -5.6339 -3.2225

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