GENERAL INFO

Title: 000219958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O6
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: -1139.25912210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -8.8468 0.0831 8.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6242 -144.6090 -125.0118 0.3816 41.8184 -0.1138

JOB |

Energies

Energy Value Units
SCF Done: -1139.25905202 Eh
Zero-point correction 0.269973 Eh
Thermal correction to Energy 0.291167 Eh
Thermal correction to Enthalpy 0.292112 Eh
Thermal correction to Gibbs Free Energy 0.217072 Eh
Sum of electronic and zero-point Energies -1138.989079 Eh
Sum of electronic and thermal Energies -1138.967885 Eh
Sum of electronic and thermal Enthalpies -1138.966940 Eh
Sum of electronic and thermal Free Energies -1139.041980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0153 8.8475 -0.0335 8.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8555 -144.1350 -129.7880 -0.1742 -42.0940 0.0278

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