GENERAL INFO

Title: 000245603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.839596025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9787 2.0538 0.4752 2.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2979 -86.0138 -92.7949 0.4808 0.3175 0.9431

JOB |

Energies

Energy Value Units
SCF Done: -671.839555842 Eh
Zero-point correction 0.266367 Eh
Thermal correction to Energy 0.282896 Eh
Thermal correction to Enthalpy 0.283840 Eh
Thermal correction to Gibbs Free Energy 0.220485 Eh
Sum of electronic and zero-point Energies -671.573189 Eh
Sum of electronic and thermal Energies -671.556660 Eh
Sum of electronic and thermal Enthalpies -671.555716 Eh
Sum of electronic and thermal Free Energies -671.619070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 2.0744 0.2355 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5686 -85.6667 -92.9235 0.1038 -0.2243 0.2068

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