GENERAL INFO

Title: 000027563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -688.786801809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6471 -0.6098 1.0013 1.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7837 -76.8929 -100.0041 7.3657 -4.4961 -0.4527

JOB |

Energies

Energy Value Units
SCF Done: -688.786876362 Eh
Zero-point correction 0.267517 Eh
Thermal correction to Energy 0.281445 Eh
Thermal correction to Enthalpy 0.282389 Eh
Thermal correction to Gibbs Free Energy 0.227496 Eh
Sum of electronic and zero-point Energies -688.519359 Eh
Sum of electronic and thermal Energies -688.505431 Eh
Sum of electronic and thermal Enthalpies -688.504487 Eh
Sum of electronic and thermal Free Energies -688.559381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7908 -0.5472 0.9317 1.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5635 -78.7030 -100.3401 7.6448 -2.6568 1.0487

Report data Creative Commons License
This HTML file Creative Commons License