GENERAL INFO

Title: 000212600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2
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: -903.665916879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3075 0.9359 1.1699 2.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1650 -117.9506 -124.3826 3.7274 4.4845 2.0916

JOB |

Energies

Energy Value Units
SCF Done: -903.665901078 Eh
Zero-point correction 0.368049 Eh
Thermal correction to Energy 0.389258 Eh
Thermal correction to Enthalpy 0.390202 Eh
Thermal correction to Gibbs Free Energy 0.314906 Eh
Sum of electronic and zero-point Energies -903.297852 Eh
Sum of electronic and thermal Energies -903.276644 Eh
Sum of electronic and thermal Enthalpies -903.275699 Eh
Sum of electronic and thermal Free Energies -903.350995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5538 -0.2976 0.9798 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7354 -115.1242 -124.5038 3.0277 -3.6912 -2.6901

Report data Creative Commons License
This HTML file Creative Commons License