GENERAL INFO

Title: 000206642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123940
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: -632.572616003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8091 1.0876 0.3012 2.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0843 -83.6929 -87.6046 -0.8195 -1.1753 1.0659

JOB |

Energies

Energy Value Units
SCF Done: -632.572651059 Eh
Zero-point correction 0.239340 Eh
Thermal correction to Energy 0.253746 Eh
Thermal correction to Enthalpy 0.254690 Eh
Thermal correction to Gibbs Free Energy 0.197289 Eh
Sum of electronic and zero-point Energies -632.333311 Eh
Sum of electronic and thermal Energies -632.318905 Eh
Sum of electronic and thermal Enthalpies -632.317961 Eh
Sum of electronic and thermal Free Energies -632.375362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7190 1.2610 0.0598 2.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8119 -83.0939 -87.9013 1.1234 0.2390 -0.1959

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