GENERAL INFO

Title: 000245363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148523
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: -671.764994688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8032 -1.6565 -2.1832 3.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7374 -88.5980 -92.1491 0.9775 4.2830 -0.9549

JOB |

Energies

Energy Value Units
SCF Done: -671.764937626 Eh
Zero-point correction 0.268176 Eh
Thermal correction to Energy 0.282484 Eh
Thermal correction to Enthalpy 0.283428 Eh
Thermal correction to Gibbs Free Energy 0.226410 Eh
Sum of electronic and zero-point Energies -671.496761 Eh
Sum of electronic and thermal Energies -671.482454 Eh
Sum of electronic and thermal Enthalpies -671.481509 Eh
Sum of electronic and thermal Free Energies -671.538528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9451 1.2440 2.2689 3.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5897 -88.3843 -91.5778 -1.8867 -4.2521 -0.2136

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