GENERAL INFO

Title: 000267341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.100423692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3946 1.8521 -0.0596 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5854 -77.9109 -85.3805 1.6345 0.2562 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -630.100424187 Eh
Zero-point correction 0.192233 Eh
Thermal correction to Energy 0.204612 Eh
Thermal correction to Enthalpy 0.205556 Eh
Thermal correction to Gibbs Free Energy 0.152784 Eh
Sum of electronic and zero-point Energies -629.908191 Eh
Sum of electronic and thermal Energies -629.895812 Eh
Sum of electronic and thermal Enthalpies -629.894868 Eh
Sum of electronic and thermal Free Energies -629.947640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -1.8540 0.0598 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5967 -77.8392 -85.3796 -1.6121 -0.2799 -0.0003

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