GENERAL INFO

Title: 000269198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163795
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: -856.590619538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8374 -9.9453 0.0009 10.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7629 -108.4477 -104.3266 -1.2889 0.0072 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -856.590617328 Eh
Zero-point correction 0.214861 Eh
Thermal correction to Energy 0.231275 Eh
Thermal correction to Enthalpy 0.232219 Eh
Thermal correction to Gibbs Free Energy 0.170024 Eh
Sum of electronic and zero-point Energies -856.375756 Eh
Sum of electronic and thermal Energies -856.359342 Eh
Sum of electronic and thermal Enthalpies -856.358398 Eh
Sum of electronic and thermal Free Energies -856.420593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9994 -9.8813 -0.0009 10.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2492 -109.3116 -104.3264 2.1913 0.0063 -0.0030

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