GENERAL INFO

Title: 000256302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162967
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: -780.488369597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2813 1.0645 -0.0077 3.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2784 -93.9078 -96.5046 -19.9234 -0.3940 -0.0903

JOB |

Energies

Energy Value Units
SCF Done: -780.488368029 Eh
Zero-point correction 0.202913 Eh
Thermal correction to Energy 0.217938 Eh
Thermal correction to Enthalpy 0.218882 Eh
Thermal correction to Gibbs Free Energy 0.160034 Eh
Sum of electronic and zero-point Energies -780.285455 Eh
Sum of electronic and thermal Energies -780.270430 Eh
Sum of electronic and thermal Enthalpies -780.269486 Eh
Sum of electronic and thermal Free Energies -780.328334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2923 1.0298 -0.0073 3.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0337 -94.3271 -96.4978 -19.6273 -0.0485 -0.0318

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