GENERAL INFO

Title: 000149417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 2
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: -933.310093866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9596 0.0300 0.6018 3.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0367 -130.5730 -108.2947 -0.6275 -2.6207 -8.9019

JOB |

Energies

Energy Value Units
SCF Done: -933.310059858 Eh
Zero-point correction 0.296681 Eh
Thermal correction to Energy 0.317364 Eh
Thermal correction to Enthalpy 0.318308 Eh
Thermal correction to Gibbs Free Energy 0.244191 Eh
Sum of electronic and zero-point Energies -933.013378 Eh
Sum of electronic and thermal Energies -932.992696 Eh
Sum of electronic and thermal Enthalpies -932.991751 Eh
Sum of electronic and thermal Free Energies -933.065869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9678 -0.4530 -0.3264 3.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8370 -105.4911 -133.3546 -1.3103 -2.6684 2.6752

Report data Creative Commons License
This HTML file Creative Commons License