GENERAL INFO

Title: 000056355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.185279793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1265 4.5269 0.9068 4.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2601 -100.9285 -103.2714 -3.2344 4.5579 -0.8203

JOB |

Energies

Energy Value Units
SCF Done: -786.185285177 Eh
Zero-point correction 0.299432 Eh
Thermal correction to Energy 0.318047 Eh
Thermal correction to Enthalpy 0.318992 Eh
Thermal correction to Gibbs Free Energy 0.250071 Eh
Sum of electronic and zero-point Energies -785.885853 Eh
Sum of electronic and thermal Energies -785.867238 Eh
Sum of electronic and thermal Enthalpies -785.866294 Eh
Sum of electronic and thermal Free Energies -785.935214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1778 -4.5267 0.8402 4.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0640 -101.9722 -103.2131 -3.4532 -4.9691 1.2659

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