GENERAL INFO

Title: 000281666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.289015385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 -1.5852 0.3234 1.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6105 -112.4814 -112.3004 -0.1414 2.8741 -0.4996

JOB |

Energies

Energy Value Units
SCF Done: -841.288984711 Eh
Zero-point correction 0.300839 Eh
Thermal correction to Energy 0.319873 Eh
Thermal correction to Enthalpy 0.320817 Eh
Thermal correction to Gibbs Free Energy 0.253973 Eh
Sum of electronic and zero-point Energies -840.988145 Eh
Sum of electronic and thermal Energies -840.969112 Eh
Sum of electronic and thermal Enthalpies -840.968168 Eh
Sum of electronic and thermal Free Energies -841.035011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0417 0.0163 1.6176 1.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9754 -112.1112 -112.0966 3.8331 -0.0169 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License