GENERAL INFO

Title: 000228364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.927144116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7156 -1.4642 2.0161 7.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5115 -87.0345 -92.9940 -16.5898 -1.0979 -0.4831

JOB |

Energies

Energy Value Units
SCF Done: -725.927098366 Eh
Zero-point correction 0.262542 Eh
Thermal correction to Energy 0.278894 Eh
Thermal correction to Enthalpy 0.279839 Eh
Thermal correction to Gibbs Free Energy 0.216295 Eh
Sum of electronic and zero-point Energies -725.664556 Eh
Sum of electronic and thermal Energies -725.648204 Eh
Sum of electronic and thermal Enthalpies -725.647260 Eh
Sum of electronic and thermal Free Energies -725.710803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5331 -3.7748 -2.5394 7.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4383 -102.7141 -93.5407 19.1280 2.0452 -0.8010

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