GENERAL INFO

Title: 000278503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -515.951610019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8372 2.2600 -0.8092 2.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8495 -80.2012 -66.4993 -0.2878 0.1295 5.6225

JOB |

Energies

Energy Value Units
SCF Done: -515.951613302 Eh
Zero-point correction 0.174000 Eh
Thermal correction to Energy 0.186129 Eh
Thermal correction to Enthalpy 0.187073 Eh
Thermal correction to Gibbs Free Energy 0.134786 Eh
Sum of electronic and zero-point Energies -515.777613 Eh
Sum of electronic and thermal Energies -515.765485 Eh
Sum of electronic and thermal Enthalpies -515.764540 Eh
Sum of electronic and thermal Free Energies -515.816827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8846 -2.3835 0.0036 2.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8916 -82.4735 -64.4876 -0.4920 0.0265 0.0027

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