GENERAL INFO

Title: 000263693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.358225209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6621 -1.0887 3.0131 5.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5579 -88.7978 -85.1984 -0.4533 5.2381 2.2386

JOB |

Energies

Energy Value Units
SCF Done: -631.358226255 Eh
Zero-point correction 0.216369 Eh
Thermal correction to Energy 0.230672 Eh
Thermal correction to Enthalpy 0.231616 Eh
Thermal correction to Gibbs Free Energy 0.174268 Eh
Sum of electronic and zero-point Energies -631.141858 Eh
Sum of electronic and thermal Energies -631.127555 Eh
Sum of electronic and thermal Enthalpies -631.126610 Eh
Sum of electronic and thermal Free Energies -631.183958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1537 -0.9973 2.1083 5.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4918 -85.3341 -86.8497 3.3402 0.5180 -2.1414

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