GENERAL INFO

Title: 000278367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -710.973704220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4568 -2.1329 -2.8241 5.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6948 -85.2132 -102.3458 5.2176 8.4602 -0.1591

JOB |

Energies

Energy Value Units
SCF Done: -710.973767834 Eh
Zero-point correction 0.289181 Eh
Thermal correction to Energy 0.308812 Eh
Thermal correction to Enthalpy 0.309756 Eh
Thermal correction to Gibbs Free Energy 0.238244 Eh
Sum of electronic and zero-point Energies -710.684587 Eh
Sum of electronic and thermal Energies -710.664956 Eh
Sum of electronic and thermal Enthalpies -710.664012 Eh
Sum of electronic and thermal Free Energies -710.735524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3034 -3.9340 -3.9000 5.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2692 -97.6137 -106.3514 5.4437 6.8447 -6.3302

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