GENERAL INFO

Title: 000239148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N5
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: -934.093814693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4209 1.5857 -0.6022 1.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7956 -111.8876 -133.9232 1.6147 1.1734 8.6730

JOB |

Energies

Energy Value Units
SCF Done: -934.093834204 Eh
Zero-point correction 0.374838 Eh
Thermal correction to Energy 0.397863 Eh
Thermal correction to Enthalpy 0.398807 Eh
Thermal correction to Gibbs Free Energy 0.320863 Eh
Sum of electronic and zero-point Energies -933.718996 Eh
Sum of electronic and thermal Energies -933.695971 Eh
Sum of electronic and thermal Enthalpies -933.695027 Eh
Sum of electronic and thermal Free Energies -933.772972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4306 1.2169 -1.1786 1.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7648 -109.1087 -136.6640 1.5083 0.0573 -2.0056

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