GENERAL INFO

Title: 000117366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4
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: -877.628509526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6279 1.2883 -1.5137 3.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9102 -108.8451 -124.8928 -2.1778 6.0480 -4.2550

JOB |

Energies

Energy Value Units
SCF Done: -877.628510330 Eh
Zero-point correction 0.342823 Eh
Thermal correction to Energy 0.360215 Eh
Thermal correction to Enthalpy 0.361160 Eh
Thermal correction to Gibbs Free Energy 0.296162 Eh
Sum of electronic and zero-point Energies -877.285687 Eh
Sum of electronic and thermal Energies -877.268295 Eh
Sum of electronic and thermal Enthalpies -877.267351 Eh
Sum of electronic and thermal Free Energies -877.332348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6199 1.3149 1.5045 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8280 -108.8797 -124.9530 2.5685 6.0432 4.0481

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