GENERAL INFO

Title: 000224712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.524148340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 -2.2967 1.8111 2.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8053 -86.6801 -93.2229 -4.6494 -3.6750 -4.7326

JOB |

Energies

Energy Value Units
SCF Done: -706.524152613 Eh
Zero-point correction 0.221924 Eh
Thermal correction to Energy 0.236882 Eh
Thermal correction to Enthalpy 0.237826 Eh
Thermal correction to Gibbs Free Energy 0.176912 Eh
Sum of electronic and zero-point Energies -706.302229 Eh
Sum of electronic and thermal Energies -706.287270 Eh
Sum of electronic and thermal Enthalpies -706.286326 Eh
Sum of electronic and thermal Free Energies -706.347240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3036 -2.4541 -1.5933 2.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9625 -85.8011 -93.8298 4.8097 -3.8855 4.1896

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