GENERAL INFO

Title: 000296986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O5
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: -1063.05189202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2429 -5.3978 -3.5557 6.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0571 -117.6507 -131.8909 -10.4541 -11.1542 -1.6130

JOB |

Energies

Energy Value Units
SCF Done: -1063.05186620 Eh
Zero-point correction 0.246793 Eh
Thermal correction to Energy 0.266160 Eh
Thermal correction to Enthalpy 0.267104 Eh
Thermal correction to Gibbs Free Energy 0.196056 Eh
Sum of electronic and zero-point Energies -1062.805073 Eh
Sum of electronic and thermal Energies -1062.785706 Eh
Sum of electronic and thermal Enthalpies -1062.784762 Eh
Sum of electronic and thermal Free Energies -1062.855810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7443 5.6923 -2.6224 6.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6935 -117.2258 -129.9974 -13.1253 11.0157 2.2504

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