GENERAL INFO

Title: 000200015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -708.187508870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4782 2.9893 0.7098 3.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7662 -98.7674 -103.3583 -5.4182 -2.0026 3.5759

JOB |

Energies

Energy Value Units
SCF Done: -708.187486360 Eh
Zero-point correction 0.307909 Eh
Thermal correction to Energy 0.321946 Eh
Thermal correction to Enthalpy 0.322891 Eh
Thermal correction to Gibbs Free Energy 0.265454 Eh
Sum of electronic and zero-point Energies -707.879578 Eh
Sum of electronic and thermal Energies -707.865540 Eh
Sum of electronic and thermal Enthalpies -707.864596 Eh
Sum of electronic and thermal Free Energies -707.922033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5583 3.0092 0.3783 3.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7636 -97.7749 -104.0921 -6.4119 -1.2427 3.0824

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