GENERAL INFO

Title: 000232375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139228
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: -632.573725333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7980 1.7151 -1.4021 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5877 -84.4014 -82.9228 -1.5915 -2.0419 -3.4262

JOB |

Energies

Energy Value Units
SCF Done: -632.573746164 Eh
Zero-point correction 0.240400 Eh
Thermal correction to Energy 0.254650 Eh
Thermal correction to Enthalpy 0.255594 Eh
Thermal correction to Gibbs Free Energy 0.197590 Eh
Sum of electronic and zero-point Energies -632.333347 Eh
Sum of electronic and thermal Energies -632.319097 Eh
Sum of electronic and thermal Enthalpies -632.318152 Eh
Sum of electronic and thermal Free Energies -632.376157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8092 -2.1580 0.4819 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8729 -80.3111 -87.3416 -0.2326 1.9288 -0.0292

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