GENERAL INFO

Title: 000012643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.069386101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1593 -0.9929 -0.2916 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7823 -96.3468 -99.0213 -1.9482 2.8469 2.3589

JOB |

Energies

Energy Value Units
SCF Done: -711.069438625 Eh
Zero-point correction 0.295016 Eh
Thermal correction to Energy 0.312737 Eh
Thermal correction to Enthalpy 0.313681 Eh
Thermal correction to Gibbs Free Energy 0.247158 Eh
Sum of electronic and zero-point Energies -710.774423 Eh
Sum of electronic and thermal Energies -710.756702 Eh
Sum of electronic and thermal Enthalpies -710.755758 Eh
Sum of electronic and thermal Free Energies -710.822281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1134 1.1253 0.0010 2.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4321 -94.6268 -100.7907 1.8605 -0.0128 0.0130

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