GENERAL INFO

Title: 000239191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144912
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: -671.837235547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3031 -2.9735 -0.2343 2.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6415 -88.1357 -92.9064 -0.1817 -0.7001 0.1454

JOB |

Energies

Energy Value Units
SCF Done: -671.837209968 Eh
Zero-point correction 0.267102 Eh
Thermal correction to Energy 0.283194 Eh
Thermal correction to Enthalpy 0.284138 Eh
Thermal correction to Gibbs Free Energy 0.223378 Eh
Sum of electronic and zero-point Energies -671.570108 Eh
Sum of electronic and thermal Energies -671.554016 Eh
Sum of electronic and thermal Enthalpies -671.553072 Eh
Sum of electronic and thermal Free Energies -671.613832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2744 -2.9671 0.3323 2.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6846 -88.5164 -92.9792 0.0495 0.2223 0.0009

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