GENERAL INFO

Title: 000245604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152315
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: -671.833902873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8730 1.0863 1.9157 2.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6011 -83.9681 -94.4314 -0.6899 1.0697 1.6294

JOB |

Energies

Energy Value Units
SCF Done: -671.833933376 Eh
Zero-point correction 0.266506 Eh
Thermal correction to Energy 0.282682 Eh
Thermal correction to Enthalpy 0.283627 Eh
Thermal correction to Gibbs Free Energy 0.222740 Eh
Sum of electronic and zero-point Energies -671.567427 Eh
Sum of electronic and thermal Energies -671.551251 Eh
Sum of electronic and thermal Enthalpies -671.550307 Eh
Sum of electronic and thermal Free Energies -671.611193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8192 1.5656 -1.5775 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8055 -84.0739 -94.6811 0.3937 0.8823 1.2209

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