GENERAL INFO

Title: 000254143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157657
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: -856.439429347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7373 5.4421 2.6599 7.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8020 -102.7616 -102.6941 -7.5396 -8.4301 -8.9700

JOB |

Energies

Energy Value Units
SCF Done: -856.439418158 Eh
Zero-point correction 0.213718 Eh
Thermal correction to Energy 0.229471 Eh
Thermal correction to Enthalpy 0.230415 Eh
Thermal correction to Gibbs Free Energy 0.168560 Eh
Sum of electronic and zero-point Energies -856.225701 Eh
Sum of electronic and thermal Energies -856.209947 Eh
Sum of electronic and thermal Enthalpies -856.209003 Eh
Sum of electronic and thermal Free Energies -856.270858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7568 5.7546 -1.8409 7.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7113 -102.6609 -98.9309 8.1501 -10.2501 7.8963

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