GENERAL INFO

Title: 000247999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -802.030964202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 -0.3051 0.2700 0.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3732 -99.4753 -108.2413 -2.9685 -4.0240 3.1887

JOB |

Energies

Energy Value Units
SCF Done: -802.030947624 Eh
Zero-point correction 0.273432 Eh
Thermal correction to Energy 0.290972 Eh
Thermal correction to Enthalpy 0.291916 Eh
Thermal correction to Gibbs Free Energy 0.226087 Eh
Sum of electronic and zero-point Energies -801.757516 Eh
Sum of electronic and thermal Energies -801.739975 Eh
Sum of electronic and thermal Enthalpies -801.739031 Eh
Sum of electronic and thermal Free Energies -801.804861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 0.0879 0.4014 0.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0635 -99.8902 -105.0946 -3.8203 -1.3864 -5.2037

Report data Creative Commons License
This HTML file Creative Commons License