GENERAL INFO

Title: 000257694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161653
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: -711.041581916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2056 0.2110 1.2238 1.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5394 -90.9824 -100.6941 0.5398 2.9314 -0.4369

JOB |

Energies

Energy Value Units
SCF Done: -711.041534636 Eh
Zero-point correction 0.294322 Eh
Thermal correction to Energy 0.311575 Eh
Thermal correction to Enthalpy 0.312519 Eh
Thermal correction to Gibbs Free Energy 0.247872 Eh
Sum of electronic and zero-point Energies -710.747213 Eh
Sum of electronic and thermal Energies -710.729960 Eh
Sum of electronic and thermal Enthalpies -710.729015 Eh
Sum of electronic and thermal Free Energies -710.793663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2324 -0.1341 1.2300 1.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4967 -90.9753 -100.9009 0.3349 -2.5302 -0.1003

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