GENERAL INFO

Title: 000242176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4
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: -918.069699805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9939 -1.0574 -0.0789 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4344 -122.0655 -132.0919 1.7588 -0.4849 -1.1669

JOB |

Energies

Energy Value Units
SCF Done: -918.069704569 Eh
Zero-point correction 0.392755 Eh
Thermal correction to Energy 0.411995 Eh
Thermal correction to Enthalpy 0.412939 Eh
Thermal correction to Gibbs Free Energy 0.344936 Eh
Sum of electronic and zero-point Energies -917.676949 Eh
Sum of electronic and thermal Energies -917.657710 Eh
Sum of electronic and thermal Enthalpies -917.656766 Eh
Sum of electronic and thermal Free Energies -917.724768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7576 1.6951 0.2795 4.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7464 -121.5569 -132.2312 -0.9989 0.1988 0.1429

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