GENERAL INFO

Title: 000224983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4
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: -780.327186399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2704 -0.0001 2.4645 6.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9771 -92.0563 -93.6589 -2.8292 -11.6935 0.8234

JOB |

Energies

Energy Value Units
SCF Done: -780.327188779 Eh
Zero-point correction 0.202456 Eh
Thermal correction to Energy 0.217150 Eh
Thermal correction to Enthalpy 0.218095 Eh
Thermal correction to Gibbs Free Energy 0.158449 Eh
Sum of electronic and zero-point Energies -780.124733 Eh
Sum of electronic and thermal Energies -780.110038 Eh
Sum of electronic and thermal Enthalpies -780.109094 Eh
Sum of electronic and thermal Free Energies -780.168740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0840 2.8211 0.6470 6.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1425 -94.4281 -92.2720 -11.9870 0.1450 -1.9315

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