GENERAL INFO

Title: 000232049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4
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: -877.588059862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 3.5654 -0.2953 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0111 -122.3481 -120.5806 -0.4804 -1.5767 0.3524

JOB |

Energies

Energy Value Units
SCF Done: -877.588068443 Eh
Zero-point correction 0.334751 Eh
Thermal correction to Energy 0.356162 Eh
Thermal correction to Enthalpy 0.357106 Eh
Thermal correction to Gibbs Free Energy 0.281247 Eh
Sum of electronic and zero-point Energies -877.253317 Eh
Sum of electronic and thermal Energies -877.231907 Eh
Sum of electronic and thermal Enthalpies -877.230962 Eh
Sum of electronic and thermal Free Energies -877.306822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 3.5776 0.0008 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9922 -126.1752 -120.5544 -0.0354 1.1134 0.0112

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