GENERAL INFO

Title: 000277790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
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: -779.289371153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0162 0.0463 -2.4513 4.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3895 -100.2491 -84.2037 -0.0650 3.1726 -0.2516

JOB |

Energies

Energy Value Units
SCF Done: -779.289365613 Eh
Zero-point correction 0.181664 Eh
Thermal correction to Energy 0.195023 Eh
Thermal correction to Enthalpy 0.195967 Eh
Thermal correction to Gibbs Free Energy 0.140421 Eh
Sum of electronic and zero-point Energies -779.107701 Eh
Sum of electronic and thermal Energies -779.094343 Eh
Sum of electronic and thermal Enthalpies -779.093399 Eh
Sum of electronic and thermal Free Energies -779.148945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9847 0.0006 2.5028 4.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2286 -100.2529 -84.4081 0.0337 2.9368 -0.0183

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