GENERAL INFO

Title: 000040133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -712.008068300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3709 -2.6663 -1.2675 4.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6296 -102.9193 -102.4053 -1.3727 -0.6349 -4.6459

JOB |

Energies

Energy Value Units
SCF Done: -712.008066626 Eh
Zero-point correction 0.308850 Eh
Thermal correction to Energy 0.322405 Eh
Thermal correction to Enthalpy 0.323349 Eh
Thermal correction to Gibbs Free Energy 0.269578 Eh
Sum of electronic and zero-point Energies -711.699216 Eh
Sum of electronic and thermal Energies -711.685662 Eh
Sum of electronic and thermal Enthalpies -711.684718 Eh
Sum of electronic and thermal Free Energies -711.738488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3300 -2.7857 1.1095 4.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5545 -103.2987 -101.8967 1.4785 -0.6907 4.5739

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