GENERAL INFO

Title: 000297773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188914
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: -801.996864339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5648 4.1058 0.3781 5.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2687 -105.9499 -108.5169 -1.3300 0.6813 -0.3944

JOB |

Energies

Energy Value Units
SCF Done: -801.996870323 Eh
Zero-point correction 0.272147 Eh
Thermal correction to Energy 0.290223 Eh
Thermal correction to Enthalpy 0.291167 Eh
Thermal correction to Gibbs Free Energy 0.222196 Eh
Sum of electronic and zero-point Energies -801.724723 Eh
Sum of electronic and thermal Energies -801.706647 Eh
Sum of electronic and thermal Enthalpies -801.705703 Eh
Sum of electronic and thermal Free Energies -801.774674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7957 3.5619 1.6157 5.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6936 -107.2598 -107.1235 0.3907 1.2022 1.7003

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