GENERAL INFO

Title: 000257714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161635
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: -779.274800845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9609 3.1292 0.0393 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4289 -88.1293 -94.1829 6.3621 -0.1405 -0.3021

JOB |

Energies

Energy Value Units
SCF Done: -779.274801416 Eh
Zero-point correction 0.182847 Eh
Thermal correction to Energy 0.196513 Eh
Thermal correction to Enthalpy 0.197457 Eh
Thermal correction to Gibbs Free Energy 0.141620 Eh
Sum of electronic and zero-point Energies -779.091954 Eh
Sum of electronic and thermal Energies -779.078289 Eh
Sum of electronic and thermal Enthalpies -779.077344 Eh
Sum of electronic and thermal Free Energies -779.133181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9607 -3.1298 0.0009 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7023 -87.9424 -94.1889 -6.2623 0.0043 0.0067

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