GENERAL INFO

Title: 000059815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -612.696373184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3812 -2.8576 -0.0106 5.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2827 -81.0488 -88.7042 -12.6201 -0.0328 -0.0257

JOB |

Energies

Energy Value Units
SCF Done: -612.696374600 Eh
Zero-point correction 0.251185 Eh
Thermal correction to Energy 0.265392 Eh
Thermal correction to Enthalpy 0.266336 Eh
Thermal correction to Gibbs Free Energy 0.209585 Eh
Sum of electronic and zero-point Energies -612.445190 Eh
Sum of electronic and thermal Energies -612.430983 Eh
Sum of electronic and thermal Enthalpies -612.430038 Eh
Sum of electronic and thermal Free Energies -612.486789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4276 -2.7849 0.0106 5.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2615 -81.4495 -88.7041 11.9747 -0.0340 0.0241

Report data Creative Commons License
This HTML file Creative Commons License