GENERAL INFO

Title: 000297785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O
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: -953.962983461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0606 -0.7778 -1.7101 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1084 -143.5799 -126.5132 -0.7404 5.7840 -7.9434

JOB |

Energies

Energy Value Units
SCF Done: -953.962904076 Eh
Zero-point correction 0.366373 Eh
Thermal correction to Energy 0.386647 Eh
Thermal correction to Enthalpy 0.387592 Eh
Thermal correction to Gibbs Free Energy 0.315308 Eh
Sum of electronic and zero-point Energies -953.596531 Eh
Sum of electronic and thermal Energies -953.576257 Eh
Sum of electronic and thermal Enthalpies -953.575313 Eh
Sum of electronic and thermal Free Energies -953.647596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0400 -0.1959 1.8888 2.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7149 -137.2647 -133.7122 2.4498 5.7699 11.3567

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