GENERAL INFO

Title: 000236364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -989.087621228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3307 -0.7748 1.7076 3.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2922 -126.4740 -121.0688 -16.5142 2.0485 3.7834

JOB |

Energies

Energy Value Units
SCF Done: -989.087604204 Eh
Zero-point correction 0.263523 Eh
Thermal correction to Energy 0.282152 Eh
Thermal correction to Enthalpy 0.283096 Eh
Thermal correction to Gibbs Free Energy 0.215304 Eh
Sum of electronic and zero-point Energies -988.824081 Eh
Sum of electronic and thermal Energies -988.805452 Eh
Sum of electronic and thermal Enthalpies -988.804508 Eh
Sum of electronic and thermal Free Energies -988.872300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2681 1.2452 1.5430 3.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9245 -129.3470 -119.9367 -15.6185 1.1763 -2.5251

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