GENERAL INFO

Title: 000281039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176152
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: -918.008179157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 -2.3186 -3.6872 4.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5757 -130.0969 -136.5099 -0.4701 -3.2486 -4.1506

JOB |

Energies

Energy Value Units
SCF Done: -918.008022428 Eh
Zero-point correction 0.392746 Eh
Thermal correction to Energy 0.410958 Eh
Thermal correction to Enthalpy 0.411903 Eh
Thermal correction to Gibbs Free Energy 0.346709 Eh
Sum of electronic and zero-point Energies -917.615277 Eh
Sum of electronic and thermal Energies -917.597064 Eh
Sum of electronic and thermal Enthalpies -917.596120 Eh
Sum of electronic and thermal Free Energies -917.661313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9627 2.2662 -3.2063 4.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6613 -131.1870 -134.7003 2.9005 -0.0082 6.0192

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