GENERAL INFO

Title: 000284823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO2
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: -904.942740597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6602 -4.6108 -0.1408 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4765 -127.6042 -129.2453 -5.8126 -3.4074 -3.5647

JOB |

Energies

Energy Value Units
SCF Done: -904.942733930 Eh
Zero-point correction 0.391604 Eh
Thermal correction to Energy 0.413961 Eh
Thermal correction to Enthalpy 0.414905 Eh
Thermal correction to Gibbs Free Energy 0.337697 Eh
Sum of electronic and zero-point Energies -904.551130 Eh
Sum of electronic and thermal Energies -904.528773 Eh
Sum of electronic and thermal Enthalpies -904.527829 Eh
Sum of electronic and thermal Free Energies -904.605037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6695 -4.5990 -0.2436 5.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9355 -127.8962 -129.4038 -6.4738 -3.5456 -3.5938

Report data Creative Commons License
This HTML file Creative Commons License