GENERAL INFO

Title: 000276791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO5
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: -857.958722803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6271 -1.9441 -1.9936 2.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0123 -88.2879 -113.0505 -4.7219 -0.7331 -0.9735

JOB |

Energies

Energy Value Units
SCF Done: -857.958712700 Eh
Zero-point correction 0.251089 Eh
Thermal correction to Energy 0.268970 Eh
Thermal correction to Enthalpy 0.269914 Eh
Thermal correction to Gibbs Free Energy 0.205017 Eh
Sum of electronic and zero-point Energies -857.707624 Eh
Sum of electronic and thermal Energies -857.689742 Eh
Sum of electronic and thermal Enthalpies -857.688798 Eh
Sum of electronic and thermal Free Energies -857.753695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3653 1.8441 2.1479 2.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1132 -87.3065 -112.8298 4.9373 2.1942 1.2271

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