GENERAL INFO

Title: 000226321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.277526758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7821 -0.6877 -1.6906 5.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7403 -70.4147 -94.1338 -5.1406 -0.9680 -3.1202

JOB |

Energies

Energy Value Units
SCF Done: -705.277533316 Eh
Zero-point correction 0.196259 Eh
Thermal correction to Energy 0.211426 Eh
Thermal correction to Enthalpy 0.212370 Eh
Thermal correction to Gibbs Free Energy 0.152938 Eh
Sum of electronic and zero-point Energies -705.081274 Eh
Sum of electronic and thermal Energies -705.066108 Eh
Sum of electronic and thermal Enthalpies -705.065164 Eh
Sum of electronic and thermal Free Energies -705.124595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7457 0.6499 -1.8034 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2830 -69.9000 -94.1126 -4.0963 1.2896 1.0720

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