GENERAL INFO

Title: 000220572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2
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: -726.992958913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2237 -1.1245 -1.1715 6.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7904 -91.5960 -98.7273 -1.3589 8.7245 1.3289

JOB |

Energies

Energy Value Units
SCF Done: -726.992913230 Eh
Zero-point correction 0.283376 Eh
Thermal correction to Energy 0.299511 Eh
Thermal correction to Enthalpy 0.300455 Eh
Thermal correction to Gibbs Free Energy 0.237432 Eh
Sum of electronic and zero-point Energies -726.709537 Eh
Sum of electronic and thermal Energies -726.693402 Eh
Sum of electronic and thermal Enthalpies -726.692458 Eh
Sum of electronic and thermal Free Energies -726.755482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2202 -1.2585 1.0496 6.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5266 -91.3642 -99.0381 -0.0192 9.1835 -0.3654

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