GENERAL INFO

Title: 000251896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O6
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: -1177.57015531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3163 -0.3582 0.8134 1.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8756 -140.8721 -134.6716 -3.5940 8.3121 -4.1444

JOB |

Energies

Energy Value Units
SCF Done: -1177.57019830 Eh
Zero-point correction 0.280255 Eh
Thermal correction to Energy 0.301736 Eh
Thermal correction to Enthalpy 0.302680 Eh
Thermal correction to Gibbs Free Energy 0.225143 Eh
Sum of electronic and zero-point Energies -1177.289944 Eh
Sum of electronic and thermal Energies -1177.268462 Eh
Sum of electronic and thermal Enthalpies -1177.267518 Eh
Sum of electronic and thermal Free Energies -1177.345055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3622 0.8148 0.0162 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2266 -133.5476 -142.9894 -8.8918 -0.3110 -0.1041

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