GENERAL INFO

Title: 000041458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27403
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: -728.062035247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9599 1.6033 0.1709 2.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4749 -106.9099 -96.8524 -4.7079 6.0356 -0.8147

JOB |

Energies

Energy Value Units
SCF Done: -728.062008388 Eh
Zero-point correction 0.295105 Eh
Thermal correction to Energy 0.309930 Eh
Thermal correction to Enthalpy 0.310874 Eh
Thermal correction to Gibbs Free Energy 0.253892 Eh
Sum of electronic and zero-point Energies -727.766903 Eh
Sum of electronic and thermal Energies -727.752079 Eh
Sum of electronic and thermal Enthalpies -727.751134 Eh
Sum of electronic and thermal Free Energies -727.808117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8675 -1.7073 -0.1968 2.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3362 -107.2452 -97.1355 3.8808 -5.8429 -0.7814

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