GENERAL INFO

Title: 000295449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O5
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: -1064.22062811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4530 6.6988 -1.8723 7.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0791 -129.1673 -120.9851 -28.7642 3.0265 3.2335

JOB |

Energies

Energy Value Units
SCF Done: -1064.22060091 Eh
Zero-point correction 0.267847 Eh
Thermal correction to Energy 0.288199 Eh
Thermal correction to Enthalpy 0.289143 Eh
Thermal correction to Gibbs Free Energy 0.216243 Eh
Sum of electronic and zero-point Energies -1063.952754 Eh
Sum of electronic and thermal Energies -1063.932402 Eh
Sum of electronic and thermal Enthalpies -1063.931458 Eh
Sum of electronic and thermal Free Energies -1064.004357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4651 6.8336 -1.2840 7.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2700 -131.1412 -120.3118 -29.6244 0.3765 1.7864

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