GENERAL INFO

Title: 000278370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177024
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: -671.711239209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6570 -2.4459 -3.5058 5.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0983 -91.6593 -96.9777 2.3221 1.4828 -4.1983

JOB |

Energies

Energy Value Units
SCF Done: -671.711206730 Eh
Zero-point correction 0.262903 Eh
Thermal correction to Energy 0.280113 Eh
Thermal correction to Enthalpy 0.281058 Eh
Thermal correction to Gibbs Free Energy 0.216749 Eh
Sum of electronic and zero-point Energies -671.448304 Eh
Sum of electronic and thermal Energies -671.431093 Eh
Sum of electronic and thermal Enthalpies -671.430149 Eh
Sum of electronic and thermal Free Energies -671.494458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1134 -2.3494 3.9180 5.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6408 -91.2723 -98.6907 0.4346 1.6034 4.0383

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