GENERAL INFO

Title: 000267933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164797
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: -725.855381846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7778 4.1819 0.2710 4.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4497 -94.7352 -98.4457 8.1278 1.0624 1.2743

JOB |

Energies

Energy Value Units
SCF Done: -725.855408487 Eh
Zero-point correction 0.260621 Eh
Thermal correction to Energy 0.277531 Eh
Thermal correction to Enthalpy 0.278475 Eh
Thermal correction to Gibbs Free Energy 0.213188 Eh
Sum of electronic and zero-point Energies -725.594787 Eh
Sum of electronic and thermal Energies -725.577878 Eh
Sum of electronic and thermal Enthalpies -725.576934 Eh
Sum of electronic and thermal Free Energies -725.642221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6567 4.2007 -0.2985 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1451 -94.9297 -98.4673 -8.2127 0.5523 -1.0527

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