GENERAL INFO

Title: 000262523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168357
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: -706.417549088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8970 5.2291 -2.0874 5.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3886 -82.4745 -91.1129 5.0231 -6.7551 2.5750

JOB |

Energies

Energy Value Units
SCF Done: -706.417520545 Eh
Zero-point correction 0.219775 Eh
Thermal correction to Energy 0.233996 Eh
Thermal correction to Enthalpy 0.234941 Eh
Thermal correction to Gibbs Free Energy 0.178315 Eh
Sum of electronic and zero-point Energies -706.197745 Eh
Sum of electronic and thermal Energies -706.183524 Eh
Sum of electronic and thermal Enthalpies -706.182580 Eh
Sum of electronic and thermal Free Energies -706.239205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7294 5.4256 1.6943 5.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5425 -82.2295 -89.9674 -5.6393 -6.4625 -2.4043

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