GENERAL INFO

Title: 000242587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.877490883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5603 -6.3286 -1.8576 6.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3745 -108.0071 -124.4685 -4.2973 6.4792 -5.8338

JOB |

Energies

Energy Value Units
SCF Done: -971.877486917 Eh
Zero-point correction 0.254163 Eh
Thermal correction to Energy 0.272498 Eh
Thermal correction to Enthalpy 0.273442 Eh
Thermal correction to Gibbs Free Energy 0.206483 Eh
Sum of electronic and zero-point Energies -971.623324 Eh
Sum of electronic and thermal Energies -971.604989 Eh
Sum of electronic and thermal Enthalpies -971.604044 Eh
Sum of electronic and thermal Free Energies -971.671004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4837 6.3182 1.9138 6.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5390 -108.1403 -124.6698 4.8462 -6.0660 -6.3018

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