GENERAL INFO

Title: 000224622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.302864758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7317 -1.3878 0.8600 1.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2053 -118.7029 -125.8290 2.3504 5.1037 6.3972

JOB |

Energies

Energy Value Units
SCF Done: -901.302828629 Eh
Zero-point correction 0.323833 Eh
Thermal correction to Energy 0.343682 Eh
Thermal correction to Enthalpy 0.344626 Eh
Thermal correction to Gibbs Free Energy 0.273004 Eh
Sum of electronic and zero-point Energies -900.978996 Eh
Sum of electronic and thermal Energies -900.959147 Eh
Sum of electronic and thermal Enthalpies -900.958203 Eh
Sum of electronic and thermal Free Energies -901.029825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7875 0.9352 -1.3063 1.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9472 -115.7201 -129.4300 -3.1431 -4.4210 2.2261

Report data Creative Commons License
This HTML file Creative Commons License