GENERAL INFO

Title: 000185853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -975.252127036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8434 0.9787 0.7767 2.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4281 -109.6410 -128.0725 -5.8894 -3.0131 0.8706

JOB |

Energies

Energy Value Units
SCF Done: -975.252093186 Eh
Zero-point correction 0.310249 Eh
Thermal correction to Energy 0.327963 Eh
Thermal correction to Enthalpy 0.328907 Eh
Thermal correction to Gibbs Free Energy 0.265635 Eh
Sum of electronic and zero-point Energies -974.941844 Eh
Sum of electronic and thermal Energies -974.924131 Eh
Sum of electronic and thermal Enthalpies -974.923186 Eh
Sum of electronic and thermal Free Energies -974.986458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5737 -1.3529 0.8077 2.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2851 -113.5545 -128.1243 -10.5799 3.3374 -0.3922

Report data Creative Commons License
This HTML file Creative Commons License