GENERAL INFO

Title: 000231459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140061
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: -671.793722109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0434 -2.5103 1.9099 3.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4632 -92.3658 -90.2115 14.2791 3.9184 4.8457

JOB |

Energies

Energy Value Units
SCF Done: -671.793685329 Eh
Zero-point correction 0.267473 Eh
Thermal correction to Energy 0.283324 Eh
Thermal correction to Enthalpy 0.284268 Eh
Thermal correction to Gibbs Free Energy 0.223993 Eh
Sum of electronic and zero-point Energies -671.526212 Eh
Sum of electronic and thermal Energies -671.510362 Eh
Sum of electronic and thermal Enthalpies -671.509417 Eh
Sum of electronic and thermal Free Energies -671.569692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9235 2.1668 2.3431 3.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4809 -92.3072 -92.9945 13.3173 -1.1395 -5.0427

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