GENERAL INFO

Title: 000276585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.023395783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2978 -4.9249 -0.9139 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4329 -114.9484 -111.5977 -21.6020 2.2983 -0.1599

JOB |

Energies

Energy Value Units
SCF Done: -878.023405319 Eh
Zero-point correction 0.286760 Eh
Thermal correction to Energy 0.303420 Eh
Thermal correction to Enthalpy 0.304364 Eh
Thermal correction to Gibbs Free Energy 0.240513 Eh
Sum of electronic and zero-point Energies -877.736646 Eh
Sum of electronic and thermal Energies -877.719985 Eh
Sum of electronic and thermal Enthalpies -877.719041 Eh
Sum of electronic and thermal Free Energies -877.782892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2743 5.0238 -0.2243 6.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9870 -115.6952 -112.2371 -21.4185 -5.8510 -1.6536

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