GENERAL INFO

Title: 000288317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO4
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: -665.076947795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5304 2.4404 1.9978 3.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6139 -75.7629 -78.5947 -0.7899 -6.8744 1.7514

JOB |

Energies

Energy Value Units
SCF Done: -665.076940925 Eh
Zero-point correction 0.162855 Eh
Thermal correction to Energy 0.176023 Eh
Thermal correction to Enthalpy 0.176967 Eh
Thermal correction to Gibbs Free Energy 0.122060 Eh
Sum of electronic and zero-point Energies -664.914086 Eh
Sum of electronic and thermal Energies -664.900918 Eh
Sum of electronic and thermal Enthalpies -664.899974 Eh
Sum of electronic and thermal Free Energies -664.954881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8907 2.5314 -1.7394 3.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2116 -75.3024 -78.7479 4.6073 -6.1237 -2.2301

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