GENERAL INFO

Title: 000054308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -728.054644907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9313 4.9621 0.4741 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5742 -91.6619 -106.3411 4.4440 3.9479 6.2934

JOB |

Energies

Energy Value Units
SCF Done: -728.054631418 Eh
Zero-point correction 0.291011 Eh
Thermal correction to Energy 0.307726 Eh
Thermal correction to Enthalpy 0.308670 Eh
Thermal correction to Gibbs Free Energy 0.245740 Eh
Sum of electronic and zero-point Energies -727.763621 Eh
Sum of electronic and thermal Energies -727.746906 Eh
Sum of electronic and thermal Enthalpies -727.745962 Eh
Sum of electronic and thermal Free Energies -727.808892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9052 4.8743 1.0896 5.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7109 -89.7421 -108.6465 -6.5835 2.1777 -0.8515

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