GENERAL INFO

Title: 000292933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.599447212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4658 0.2388 -3.9157 5.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5933 -126.3307 -139.4832 1.0045 14.1875 -0.0916

JOB |

Energies

Energy Value Units
SCF Done: -977.599254914 Eh
Zero-point correction 0.351928 Eh
Thermal correction to Energy 0.372353 Eh
Thermal correction to Enthalpy 0.373297 Eh
Thermal correction to Gibbs Free Energy 0.299096 Eh
Sum of electronic and zero-point Energies -977.247326 Eh
Sum of electronic and thermal Energies -977.226902 Eh
Sum of electronic and thermal Enthalpies -977.225958 Eh
Sum of electronic and thermal Free Energies -977.300159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4617 -3.7306 1.2250 5.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3838 -137.7680 -126.5172 -13.8512 1.1882 2.1615

Report data Creative Commons License
This HTML file Creative Commons License