GENERAL INFO

Title: 000057947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 1
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: -635.891870885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2526 0.5469 -0.5294 0.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5629 -91.0954 -89.8392 5.2056 -1.2976 -2.4945

JOB |

Energies

Energy Value Units
SCF Done: -635.891932052 Eh
Zero-point correction 0.293565 Eh
Thermal correction to Energy 0.307719 Eh
Thermal correction to Enthalpy 0.308663 Eh
Thermal correction to Gibbs Free Energy 0.251989 Eh
Sum of electronic and zero-point Energies -635.598367 Eh
Sum of electronic and thermal Energies -635.584213 Eh
Sum of electronic and thermal Enthalpies -635.583269 Eh
Sum of electronic and thermal Free Energies -635.639943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2544 -0.6437 -0.4048 0.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8190 -89.6850 -91.0599 5.7891 -0.4289 2.2733

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