GENERAL INFO

Title: 000297295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189064
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: -725.863720441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 0.8288 -0.3372 1.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3835 -81.7547 -95.8430 -1.1658 2.7191 1.1113

JOB |

Energies

Energy Value Units
SCF Done: -725.863747327 Eh
Zero-point correction 0.262730 Eh
Thermal correction to Energy 0.278392 Eh
Thermal correction to Enthalpy 0.279336 Eh
Thermal correction to Gibbs Free Energy 0.217678 Eh
Sum of electronic and zero-point Energies -725.601017 Eh
Sum of electronic and thermal Energies -725.585356 Eh
Sum of electronic and thermal Enthalpies -725.584411 Eh
Sum of electronic and thermal Free Energies -725.646069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5587 0.8224 0.3029 1.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9720 -81.8106 -95.3376 1.2543 3.1663 -0.7731

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