GENERAL INFO

Title: 000043146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 1
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: -786.975761198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0675 2.8149 -0.4117 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0422 -102.4255 -117.1564 12.4268 -0.8545 -1.0668

JOB |

Energies

Energy Value Units
SCF Done: -786.975740601 Eh
Zero-point correction 0.294515 Eh
Thermal correction to Energy 0.311168 Eh
Thermal correction to Enthalpy 0.312112 Eh
Thermal correction to Gibbs Free Energy 0.248777 Eh
Sum of electronic and zero-point Energies -786.681225 Eh
Sum of electronic and thermal Energies -786.664573 Eh
Sum of electronic and thermal Enthalpies -786.663629 Eh
Sum of electronic and thermal Free Energies -786.726963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0736 2.8407 0.0973 3.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5060 -102.2773 -117.2090 -11.7503 0.3415 -0.4243

Report data Creative Commons License
This HTML file Creative Commons License