GENERAL INFO

Title: 000202145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 1
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: -745.249519654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0456 2.5862 0.8186 2.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8959 -106.5480 -102.5325 2.6901 2.3300 -5.0898

JOB |

Energies

Energy Value Units
SCF Done: -745.249501449 Eh
Zero-point correction 0.305501 Eh
Thermal correction to Energy 0.321785 Eh
Thermal correction to Enthalpy 0.322729 Eh
Thermal correction to Gibbs Free Energy 0.260920 Eh
Sum of electronic and zero-point Energies -744.944001 Eh
Sum of electronic and thermal Energies -744.927716 Eh
Sum of electronic and thermal Enthalpies -744.926772 Eh
Sum of electronic and thermal Free Energies -744.988582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4018 -2.3880 0.8841 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7827 -104.5129 -102.0657 4.3789 -4.2546 3.9064

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