GENERAL INFO

Title: 000019228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.783849166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2452 4.9110 1.0778 5.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7859 -92.0954 -92.4164 6.6277 1.4629 2.0343

JOB |

Energies

Energy Value Units
SCF Done: -671.783870325 Eh
Zero-point correction 0.267295 Eh
Thermal correction to Energy 0.283077 Eh
Thermal correction to Enthalpy 0.284021 Eh
Thermal correction to Gibbs Free Energy 0.222427 Eh
Sum of electronic and zero-point Energies -671.516575 Eh
Sum of electronic and thermal Energies -671.500793 Eh
Sum of electronic and thermal Enthalpies -671.499849 Eh
Sum of electronic and thermal Free Energies -671.561443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 4.9183 1.2029 5.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9118 -92.0169 -92.5504 6.0331 0.7332 1.4579

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