GENERAL INFO

Title: 000240826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4
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: -878.830989101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9724 0.6729 0.0174 4.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1840 -116.5708 -125.7140 -1.4048 0.9567 -0.7344

JOB |

Energies

Energy Value Units
SCF Done: -878.831061135 Eh
Zero-point correction 0.364851 Eh
Thermal correction to Energy 0.382639 Eh
Thermal correction to Enthalpy 0.383583 Eh
Thermal correction to Gibbs Free Energy 0.319114 Eh
Sum of electronic and zero-point Energies -878.466210 Eh
Sum of electronic and thermal Energies -878.448422 Eh
Sum of electronic and thermal Enthalpies -878.447478 Eh
Sum of electronic and thermal Free Energies -878.511947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8813 1.0657 0.1809 4.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2524 -116.2782 -125.7585 -1.3655 0.6234 0.5358

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