GENERAL INFO

Title: 000280270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176722
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: -632.582609361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9856 2.1846 -0.0178 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0823 -79.8751 -86.4870 1.2055 -0.2016 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -632.582609424 Eh
Zero-point correction 0.239070 Eh
Thermal correction to Energy 0.254221 Eh
Thermal correction to Enthalpy 0.255165 Eh
Thermal correction to Gibbs Free Energy 0.193817 Eh
Sum of electronic and zero-point Energies -632.343539 Eh
Sum of electronic and thermal Energies -632.328388 Eh
Sum of electronic and thermal Enthalpies -632.327444 Eh
Sum of electronic and thermal Free Energies -632.388793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0396 2.1595 0.0066 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3208 -79.8404 -86.4894 -0.6288 -0.0098 -0.0129

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