GENERAL INFO

Title: 000205684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O2
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: -859.662823380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -1.5268 -2.1206 2.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9426 -116.1589 -110.2007 11.4643 11.7978 2.9702

JOB |

Energies

Energy Value Units
SCF Done: -859.662829230 Eh
Zero-point correction 0.335694 Eh
Thermal correction to Energy 0.355121 Eh
Thermal correction to Enthalpy 0.356065 Eh
Thermal correction to Gibbs Free Energy 0.285006 Eh
Sum of electronic and zero-point Energies -859.327135 Eh
Sum of electronic and thermal Energies -859.307709 Eh
Sum of electronic and thermal Enthalpies -859.306765 Eh
Sum of electronic and thermal Free Energies -859.377823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2523 1.8842 -1.8106 2.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3186 -111.0216 -115.0802 -9.7176 12.7319 -3.9281

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