GENERAL INFO

Title: 000285495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O4
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: -1066.40482304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6282 3.7181 -0.3419 3.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0665 -133.7902 -129.0320 -1.9981 -16.2143 -1.5805

JOB |

Energies

Energy Value Units
SCF Done: -1066.40482343 Eh
Zero-point correction 0.297830 Eh
Thermal correction to Energy 0.318756 Eh
Thermal correction to Enthalpy 0.319700 Eh
Thermal correction to Gibbs Free Energy 0.242793 Eh
Sum of electronic and zero-point Energies -1066.106993 Eh
Sum of electronic and thermal Energies -1066.086068 Eh
Sum of electronic and thermal Enthalpies -1066.085124 Eh
Sum of electronic and thermal Free Energies -1066.162030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6086 3.4657 -1.3976 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0539 -131.2650 -131.5221 -5.8607 -15.2932 3.0979

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