GENERAL INFO

Title: 000108571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85894
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: -711.029697248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0589 -3.1858 0.3388 3.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5834 -91.3099 -100.1483 -0.0836 7.2694 6.2185

JOB |

Energies

Energy Value Units
SCF Done: -711.029693456 Eh
Zero-point correction 0.296796 Eh
Thermal correction to Energy 0.312990 Eh
Thermal correction to Enthalpy 0.313935 Eh
Thermal correction to Gibbs Free Energy 0.252846 Eh
Sum of electronic and zero-point Energies -710.732898 Eh
Sum of electronic and thermal Energies -710.716703 Eh
Sum of electronic and thermal Enthalpies -710.715759 Eh
Sum of electronic and thermal Free Energies -710.776848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 3.1643 0.4770 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6735 -90.7504 -100.5992 0.5302 -7.0660 -5.9758

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