GENERAL INFO

Title: 000126169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: -725.893301473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6655 -0.1402 -1.0214 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0042 -74.5365 -99.3701 6.3020 6.1225 -1.0195

JOB |

Energies

Energy Value Units
SCF Done: -725.893307479 Eh
Zero-point correction 0.261227 Eh
Thermal correction to Energy 0.278351 Eh
Thermal correction to Enthalpy 0.279295 Eh
Thermal correction to Gibbs Free Energy 0.217119 Eh
Sum of electronic and zero-point Energies -725.632081 Eh
Sum of electronic and thermal Energies -725.614957 Eh
Sum of electronic and thermal Enthalpies -725.614013 Eh
Sum of electronic and thermal Free Energies -725.676189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6952 -0.1907 0.9317 2.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0043 -74.5106 -99.6415 -6.3608 5.7452 1.8833

Report data Creative Commons License
This HTML file Creative Commons License