GENERAL INFO

Title: 000290845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3
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: -953.184231849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6463 7.0011 -1.3549 7.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3446 -132.8776 -118.2847 7.5727 -2.1887 -4.7184

JOB |

Energies

Energy Value Units
SCF Done: -953.184198503 Eh
Zero-point correction 0.287236 Eh
Thermal correction to Energy 0.306879 Eh
Thermal correction to Enthalpy 0.307823 Eh
Thermal correction to Gibbs Free Energy 0.237119 Eh
Sum of electronic and zero-point Energies -952.896963 Eh
Sum of electronic and thermal Energies -952.877320 Eh
Sum of electronic and thermal Enthalpies -952.876375 Eh
Sum of electronic and thermal Free Energies -952.947080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7572 -7.2010 -1.0639 7.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7901 -133.5528 -118.9435 5.7090 2.0879 4.9650

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