GENERAL INFO

Title: 000287871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184595
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: -856.532295376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 -1.7524 -1.4416 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5122 -109.1090 -101.6580 -10.0480 3.4374 -1.9941

JOB |

Energies

Energy Value Units
SCF Done: -856.532287158 Eh
Zero-point correction 0.213996 Eh
Thermal correction to Energy 0.229892 Eh
Thermal correction to Enthalpy 0.230836 Eh
Thermal correction to Gibbs Free Energy 0.165704 Eh
Sum of electronic and zero-point Energies -856.318291 Eh
Sum of electronic and thermal Energies -856.302395 Eh
Sum of electronic and thermal Enthalpies -856.301451 Eh
Sum of electronic and thermal Free Energies -856.366583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4592 -2.2491 -0.0946 2.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0633 -107.6291 -103.4345 -7.2963 7.1255 3.1972

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