GENERAL INFO

Title: 000285289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4
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: -856.499470254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5198 -0.0460 0.2648 5.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0378 -94.7948 -105.7001 -8.9862 2.5744 -1.0626

JOB |

Energies

Energy Value Units
SCF Done: -856.499435470 Eh
Zero-point correction 0.215262 Eh
Thermal correction to Energy 0.230924 Eh
Thermal correction to Enthalpy 0.231869 Eh
Thermal correction to Gibbs Free Energy 0.170135 Eh
Sum of electronic and zero-point Energies -856.284174 Eh
Sum of electronic and thermal Energies -856.268511 Eh
Sum of electronic and thermal Enthalpies -856.267567 Eh
Sum of electronic and thermal Free Energies -856.329300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5227 0.0005 -0.1957 5.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2855 -95.2906 -105.6310 -9.8765 -0.3494 -2.3656

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