GENERAL INFO

Title: 000223751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N5
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: -932.930769500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5566 1.1626 -0.2555 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7848 -122.3053 -136.0203 -9.1208 0.6797 -0.9685

JOB |

Energies

Energy Value Units
SCF Done: -932.930777647 Eh
Zero-point correction 0.353305 Eh
Thermal correction to Energy 0.374130 Eh
Thermal correction to Enthalpy 0.375074 Eh
Thermal correction to Gibbs Free Energy 0.303217 Eh
Sum of electronic and zero-point Energies -932.577472 Eh
Sum of electronic and thermal Energies -932.556648 Eh
Sum of electronic and thermal Enthalpies -932.555704 Eh
Sum of electronic and thermal Free Energies -932.627561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5383 -1.2188 -0.2443 3.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3282 -121.8620 -135.9935 -9.3128 -0.6179 1.1369

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