GENERAL INFO

Title: 000272949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170848
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: -671.814566691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3450 1.2064 2.5165 3.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4662 -83.3829 -96.8285 8.1688 3.9429 -3.1564

JOB |

Energies

Energy Value Units
SCF Done: -671.814546544 Eh
Zero-point correction 0.266975 Eh
Thermal correction to Energy 0.283433 Eh
Thermal correction to Enthalpy 0.284378 Eh
Thermal correction to Gibbs Free Energy 0.220585 Eh
Sum of electronic and zero-point Energies -671.547571 Eh
Sum of electronic and thermal Energies -671.531113 Eh
Sum of electronic and thermal Enthalpies -671.530169 Eh
Sum of electronic and thermal Free Energies -671.593962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1698 -2.3180 1.7910 3.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9728 -89.9003 -90.4185 9.3875 -1.1758 6.3925

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