GENERAL INFO

Title: 000277932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177332
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: -632.572840112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4878 0.2073 -0.0245 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7962 -77.0348 -87.5582 -8.8210 -0.0038 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -632.572841701 Eh
Zero-point correction 0.239263 Eh
Thermal correction to Energy 0.253818 Eh
Thermal correction to Enthalpy 0.254762 Eh
Thermal correction to Gibbs Free Energy 0.199005 Eh
Sum of electronic and zero-point Energies -632.333578 Eh
Sum of electronic and thermal Energies -632.319024 Eh
Sum of electronic and thermal Enthalpies -632.318080 Eh
Sum of electronic and thermal Free Energies -632.373836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4858 0.2402 -0.0028 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5987 -76.8733 -87.5581 -8.7406 0.0093 -0.0123

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