GENERAL INFO

Title: 000042447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 4
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: -780.337082329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4368 -0.1988 2.2416 4.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8640 -80.1865 -94.0923 0.6768 -0.8527 -0.9334

JOB |

Energies

Energy Value Units
SCF Done: -780.337084413 Eh
Zero-point correction 0.202525 Eh
Thermal correction to Energy 0.217078 Eh
Thermal correction to Enthalpy 0.218022 Eh
Thermal correction to Gibbs Free Energy 0.160662 Eh
Sum of electronic and zero-point Energies -780.134560 Eh
Sum of electronic and thermal Energies -780.120007 Eh
Sum of electronic and thermal Enthalpies -780.119062 Eh
Sum of electronic and thermal Free Energies -780.176422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5165 -0.3796 2.0501 4.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0899 -80.2650 -94.2435 1.9446 -0.1967 -0.2629

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