GENERAL INFO

Title: 000065764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 4
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: -1120.45002166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4351 1.7966 -0.9836 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0045 -171.7927 -133.5116 -16.7355 7.2178 5.9588

JOB |

Energies

Energy Value Units
SCF Done: -1120.44999450 Eh
Zero-point correction 0.293689 Eh
Thermal correction to Energy 0.314216 Eh
Thermal correction to Enthalpy 0.315161 Eh
Thermal correction to Gibbs Free Energy 0.243393 Eh
Sum of electronic and zero-point Energies -1120.156305 Eh
Sum of electronic and thermal Energies -1120.135778 Eh
Sum of electronic and thermal Enthalpies -1120.134834 Eh
Sum of electronic and thermal Free Energies -1120.206602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5171 -1.8128 0.8159 2.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8919 -171.2787 -132.5449 18.5059 -6.9849 3.0138

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