GENERAL INFO

Title: 000232202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.697478847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4772 -0.2855 0.1621 1.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0382 -97.1973 -95.4224 -8.8907 1.3076 -0.1018

JOB |

Energies

Energy Value Units
SCF Done: -781.697478496 Eh
Zero-point correction 0.225856 Eh
Thermal correction to Energy 0.241727 Eh
Thermal correction to Enthalpy 0.242671 Eh
Thermal correction to Gibbs Free Energy 0.181309 Eh
Sum of electronic and zero-point Energies -781.471623 Eh
Sum of electronic and thermal Energies -781.455751 Eh
Sum of electronic and thermal Enthalpies -781.454807 Eh
Sum of electronic and thermal Free Energies -781.516170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4851 -0.2732 0.0995 1.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1744 -97.2965 -95.5370 -8.6348 0.3517 0.4262

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