GENERAL INFO

Title: 000127621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.457491541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4056 1.5798 0.6081 17.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
27.0086 -85.2575 -84.4615 -4.1798 0.7662 1.6209

JOB |

Energies

Energy Value Units
SCF Done: -670.457452728 Eh
Zero-point correction 0.310788 Eh
Thermal correction to Energy 0.328028 Eh
Thermal correction to Enthalpy 0.328973 Eh
Thermal correction to Gibbs Free Energy 0.261962 Eh
Sum of electronic and zero-point Energies -670.146665 Eh
Sum of electronic and thermal Energies -670.129424 Eh
Sum of electronic and thermal Enthalpies -670.128480 Eh
Sum of electronic and thermal Free Energies -670.195490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0725 1.4530 -0.3923 16.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5516 -85.7089 -83.9726 -5.3734 -3.0390 -1.2135

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