GENERAL INFO

Title: 000255499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O5
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: -1139.10782598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1762 -2.4841 -2.5617 4.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4901 -140.2825 -143.7140 -26.8859 -26.8009 -0.9502

JOB |

Energies

Energy Value Units
SCF Done: -1139.10785187 Eh
Zero-point correction 0.257303 Eh
Thermal correction to Energy 0.277599 Eh
Thermal correction to Enthalpy 0.278543 Eh
Thermal correction to Gibbs Free Energy 0.206110 Eh
Sum of electronic and zero-point Energies -1138.850549 Eh
Sum of electronic and thermal Energies -1138.830253 Eh
Sum of electronic and thermal Enthalpies -1138.829309 Eh
Sum of electronic and thermal Free Energies -1138.901742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3569 -3.4457 -0.2030 4.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9336 -139.3488 -140.8572 38.8710 2.6453 1.3979

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