GENERAL INFO

Title: 000041886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -726.878020497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7711 -0.7141 -0.1632 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0063 -84.7202 -100.5234 -1.2715 -0.2645 -8.4357

JOB |

Energies

Energy Value Units
SCF Done: -726.878000040 Eh
Zero-point correction 0.268124 Eh
Thermal correction to Energy 0.284503 Eh
Thermal correction to Enthalpy 0.285447 Eh
Thermal correction to Gibbs Free Energy 0.224400 Eh
Sum of electronic and zero-point Energies -726.609876 Eh
Sum of electronic and thermal Energies -726.593497 Eh
Sum of electronic and thermal Enthalpies -726.592553 Eh
Sum of electronic and thermal Free Energies -726.653600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7762 0.4779 -0.5196 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6317 -81.2871 -103.9063 -0.3687 0.7355 -2.4109

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