GENERAL INFO

Title: 000259168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160425
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: -879.268681239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8143 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9466 -111.8606 -123.0591 4.5098 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -879.268674431 Eh
Zero-point correction 0.309611 Eh
Thermal correction to Energy 0.326911 Eh
Thermal correction to Enthalpy 0.327855 Eh
Thermal correction to Gibbs Free Energy 0.265116 Eh
Sum of electronic and zero-point Energies -878.959063 Eh
Sum of electronic and thermal Energies -878.941763 Eh
Sum of electronic and thermal Enthalpies -878.940819 Eh
Sum of electronic and thermal Free Energies -879.003558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.8143 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0143 -111.7928 -123.2506 -4.7864 -0.0002 -0.0003

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