GENERAL INFO

Title: 000290667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4
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: -818.499577901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4349 -6.2948 1.8237 6.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2322 -94.9867 -99.9966 -4.8845 -2.4762 4.9231

JOB |

Energies

Energy Value Units
SCF Done: -818.499590805 Eh
Zero-point correction 0.209945 Eh
Thermal correction to Energy 0.224993 Eh
Thermal correction to Enthalpy 0.225937 Eh
Thermal correction to Gibbs Free Energy 0.167507 Eh
Sum of electronic and zero-point Energies -818.289645 Eh
Sum of electronic and thermal Energies -818.274598 Eh
Sum of electronic and thermal Enthalpies -818.273654 Eh
Sum of electronic and thermal Free Energies -818.332084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 -6.1299 2.3290 6.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3503 -94.6217 -100.9259 -4.8461 -2.1797 4.7589

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