GENERAL INFO

Title: 000156578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95498
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: -612.579059454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5623 3.9360 -0.4905 4.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8060 -83.8650 -83.6573 -12.2121 11.1610 2.8889

JOB |

Energies

Energy Value Units
SCF Done: -612.579031214 Eh
Zero-point correction 0.251925 Eh
Thermal correction to Energy 0.266297 Eh
Thermal correction to Enthalpy 0.267241 Eh
Thermal correction to Gibbs Free Energy 0.207523 Eh
Sum of electronic and zero-point Energies -612.327106 Eh
Sum of electronic and thermal Energies -612.312734 Eh
Sum of electronic and thermal Enthalpies -612.311790 Eh
Sum of electronic and thermal Free Energies -612.371509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6886 3.8752 0.2283 4.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6678 -83.5680 -83.1447 12.7767 10.5151 -2.5164

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