GENERAL INFO

Title: 000220571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133330
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: -726.988424892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 4.0059 0.8542 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8605 -102.0072 -97.4912 -13.0995 -2.1170 0.6986

JOB |

Energies

Energy Value Units
SCF Done: -726.988415298 Eh
Zero-point correction 0.283790 Eh
Thermal correction to Energy 0.300596 Eh
Thermal correction to Enthalpy 0.301540 Eh
Thermal correction to Gibbs Free Energy 0.236568 Eh
Sum of electronic and zero-point Energies -726.704625 Eh
Sum of electronic and thermal Energies -726.687819 Eh
Sum of electronic and thermal Enthalpies -726.686875 Eh
Sum of electronic and thermal Free Energies -726.751847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 -4.0406 -0.7317 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0966 -101.1997 -97.5256 14.2591 1.8979 0.9545

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