GENERAL INFO

Title: 000174581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3
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: -822.345125019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7493 -1.4921 -0.8212 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7584 -104.1933 -121.1269 2.7193 -0.0914 1.1533

JOB |

Energies

Energy Value Units
SCF Done: -822.345120814 Eh
Zero-point correction 0.323564 Eh
Thermal correction to Energy 0.341432 Eh
Thermal correction to Enthalpy 0.342376 Eh
Thermal correction to Gibbs Free Energy 0.276116 Eh
Sum of electronic and zero-point Energies -822.021557 Eh
Sum of electronic and thermal Energies -822.003689 Eh
Sum of electronic and thermal Enthalpies -822.002745 Eh
Sum of electronic and thermal Free Energies -822.069005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3920 -2.3775 -0.7195 5.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3918 -103.9102 -121.1750 -0.1498 -0.4111 0.1811

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