GENERAL INFO

Title: 000296029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4
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: -782.745538799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0211 -1.3194 0.9216 5.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0938 -105.9413 -92.9487 16.9441 1.3017 -7.3622

JOB |

Energies

Energy Value Units
SCF Done: -782.745520064 Eh
Zero-point correction 0.246659 Eh
Thermal correction to Energy 0.263425 Eh
Thermal correction to Enthalpy 0.264370 Eh
Thermal correction to Gibbs Free Energy 0.200042 Eh
Sum of electronic and zero-point Energies -782.498861 Eh
Sum of electronic and thermal Energies -782.482095 Eh
Sum of electronic and thermal Enthalpies -782.481150 Eh
Sum of electronic and thermal Free Energies -782.545478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6822 2.1510 1.1180 5.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6005 -113.1744 -92.2101 15.8116 1.6868 5.7130

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