GENERAL INFO

Title: 000245602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152318
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: -671.839068613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4578 -2.5614 0.2257 2.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6676 -87.3944 -92.8769 -0.2720 0.7162 -0.1414

JOB |

Energies

Energy Value Units
SCF Done: -671.839056823 Eh
Zero-point correction 0.266322 Eh
Thermal correction to Energy 0.282879 Eh
Thermal correction to Enthalpy 0.283824 Eh
Thermal correction to Gibbs Free Energy 0.219679 Eh
Sum of electronic and zero-point Energies -671.572735 Eh
Sum of electronic and thermal Energies -671.556177 Eh
Sum of electronic and thermal Enthalpies -671.555233 Eh
Sum of electronic and thermal Free Energies -671.619378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4641 2.5441 0.3645 2.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7477 -87.4997 -92.9452 -0.0128 0.2105 0.1798

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