GENERAL INFO

Title: 000069742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -650.736573519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7044 -3.6521 0.9293 4.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0214 -93.2946 -93.9536 -1.0327 -2.3289 0.7440

JOB |

Energies

Energy Value Units
SCF Done: -650.736595437 Eh
Zero-point correction 0.259249 Eh
Thermal correction to Energy 0.273185 Eh
Thermal correction to Enthalpy 0.274129 Eh
Thermal correction to Gibbs Free Energy 0.218345 Eh
Sum of electronic and zero-point Energies -650.477346 Eh
Sum of electronic and thermal Energies -650.463410 Eh
Sum of electronic and thermal Enthalpies -650.462466 Eh
Sum of electronic and thermal Free Energies -650.518250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7992 -3.5923 0.8796 4.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0072 -93.3741 -94.0032 -2.1352 -1.9330 0.8105

Report data Creative Commons License
This HTML file Creative Commons License