GENERAL INFO

Title: 000247651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149824
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: -705.323172411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9978 2.4670 -0.0485 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3596 -89.6968 -91.1920 -3.7569 -0.0568 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -705.323176790 Eh
Zero-point correction 0.198535 Eh
Thermal correction to Energy 0.212963 Eh
Thermal correction to Enthalpy 0.213907 Eh
Thermal correction to Gibbs Free Energy 0.155124 Eh
Sum of electronic and zero-point Energies -705.124641 Eh
Sum of electronic and thermal Energies -705.110214 Eh
Sum of electronic and thermal Enthalpies -705.109270 Eh
Sum of electronic and thermal Free Energies -705.168052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0046 2.4620 -0.0024 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0522 -89.8152 -91.1924 -3.8322 -0.0276 0.0098

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