GENERAL INFO

Title: 000222930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.534710765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 -0.6382 0.4124 0.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1661 -80.0243 -84.7293 0.0644 -3.2403 2.3221

JOB |

Energies

Energy Value Units
SCF Done: -632.534682678 Eh
Zero-point correction 0.239529 Eh
Thermal correction to Energy 0.253684 Eh
Thermal correction to Enthalpy 0.254628 Eh
Thermal correction to Gibbs Free Energy 0.197667 Eh
Sum of electronic and zero-point Energies -632.295154 Eh
Sum of electronic and thermal Energies -632.280999 Eh
Sum of electronic and thermal Enthalpies -632.280055 Eh
Sum of electronic and thermal Free Energies -632.337016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1485 -0.6244 -0.4082 0.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5533 -79.8588 -85.6351 1.4190 -0.4167 -2.4228

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