GENERAL INFO

Title: 000202702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -783.288666432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2715 -4.1490 1.4022 6.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9064 -117.8010 -102.8908 3.5768 -2.4254 -2.0915

JOB |

Energies

Energy Value Units
SCF Done: -783.288650723 Eh
Zero-point correction 0.309812 Eh
Thermal correction to Energy 0.326690 Eh
Thermal correction to Enthalpy 0.327635 Eh
Thermal correction to Gibbs Free Energy 0.262806 Eh
Sum of electronic and zero-point Energies -782.978839 Eh
Sum of electronic and thermal Energies -782.961960 Eh
Sum of electronic and thermal Enthalpies -782.961016 Eh
Sum of electronic and thermal Free Energies -783.025844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3255 4.1238 -1.3044 6.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0006 -118.0314 -102.9772 -2.8268 2.0825 -2.6763

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