GENERAL INFO

Title: 000108666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1016.89040716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8846 -0.4499 -0.7880 3.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1272 -128.8633 -134.2861 -2.6477 0.9630 -5.8486

JOB |

Energies

Energy Value Units
SCF Done: -1016.89036464 Eh
Zero-point correction 0.377669 Eh
Thermal correction to Energy 0.400566 Eh
Thermal correction to Enthalpy 0.401510 Eh
Thermal correction to Gibbs Free Energy 0.321713 Eh
Sum of electronic and zero-point Energies -1016.512696 Eh
Sum of electronic and thermal Energies -1016.489799 Eh
Sum of electronic and thermal Enthalpies -1016.488854 Eh
Sum of electronic and thermal Free Energies -1016.568652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8491 0.5376 0.8977 3.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6516 -127.9554 -135.3585 2.3723 -1.0141 -5.1788

Report data Creative Commons License
This HTML file Creative Commons License