GENERAL INFO

Title: 000126237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -747.432564482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7211 -1.7475 -3.1211 3.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9636 -102.4875 -106.6835 7.3428 12.7277 -9.5026

JOB |

Energies

Energy Value Units
SCF Done: -747.432574757 Eh
Zero-point correction 0.335590 Eh
Thermal correction to Energy 0.352704 Eh
Thermal correction to Enthalpy 0.353648 Eh
Thermal correction to Gibbs Free Energy 0.289935 Eh
Sum of electronic and zero-point Energies -747.096985 Eh
Sum of electronic and thermal Energies -747.079871 Eh
Sum of electronic and thermal Enthalpies -747.078927 Eh
Sum of electronic and thermal Free Energies -747.142639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6160 1.8073 3.1430 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4261 -101.5376 -106.9059 -6.2955 -12.7246 -8.7635

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