GENERAL INFO

Title: 000219800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.486990344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 -2.1942 -2.8780 3.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9604 -98.6589 -92.0485 -0.7679 -1.9460 10.1734

JOB |

Energies

Energy Value Units
SCF Done: -745.486956431 Eh
Zero-point correction 0.233792 Eh
Thermal correction to Energy 0.248942 Eh
Thermal correction to Enthalpy 0.249886 Eh
Thermal correction to Gibbs Free Energy 0.190122 Eh
Sum of electronic and zero-point Energies -745.253164 Eh
Sum of electronic and thermal Energies -745.238014 Eh
Sum of electronic and thermal Enthalpies -745.237070 Eh
Sum of electronic and thermal Free Energies -745.296834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0692 3.6194 0.0172 3.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9755 -85.0374 -106.0469 1.7850 0.0799 0.0302

Report data Creative Commons License
This HTML file Creative Commons License