GENERAL INFO

Title: 000264847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.223169809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9760 -5.2427 -0.9549 5.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9700 -128.2080 -109.8662 4.4926 0.6189 2.7521

JOB |

Energies

Energy Value Units
SCF Done: -879.223232982 Eh
Zero-point correction 0.307328 Eh
Thermal correction to Energy 0.326165 Eh
Thermal correction to Enthalpy 0.327109 Eh
Thermal correction to Gibbs Free Energy 0.257385 Eh
Sum of electronic and zero-point Energies -878.915905 Eh
Sum of electronic and thermal Energies -878.897068 Eh
Sum of electronic and thermal Enthalpies -878.896124 Eh
Sum of electronic and thermal Free Energies -878.965848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2338 -3.7873 -0.1966 5.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5029 -126.5976 -111.5737 2.9930 2.6118 -5.2729

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