GENERAL INFO

Title: 000274675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169689
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: -671.802411967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1657 0.0509 -0.4083 0.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1253 -83.2785 -93.1298 3.1803 1.4244 -0.2810

JOB |

Energies

Energy Value Units
SCF Done: -671.802373286 Eh
Zero-point correction 0.267598 Eh
Thermal correction to Energy 0.283592 Eh
Thermal correction to Enthalpy 0.284536 Eh
Thermal correction to Gibbs Free Energy 0.222912 Eh
Sum of electronic and zero-point Energies -671.534775 Eh
Sum of electronic and thermal Energies -671.518781 Eh
Sum of electronic and thermal Enthalpies -671.517837 Eh
Sum of electronic and thermal Free Energies -671.579461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 0.1825 -0.3744 0.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1210 -84.2538 -92.2367 2.3369 2.6648 2.7184

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