GENERAL INFO

Title: 000241645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146334
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: -727.063780367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0025 -0.6368 0.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4772 -102.9491 -93.1602 -24.3026 -0.0879 -0.0486

JOB |

Energies

Energy Value Units
SCF Done: -727.063781218 Eh
Zero-point correction 0.283249 Eh
Thermal correction to Energy 0.300500 Eh
Thermal correction to Enthalpy 0.301445 Eh
Thermal correction to Gibbs Free Energy 0.236770 Eh
Sum of electronic and zero-point Energies -726.780533 Eh
Sum of electronic and thermal Energies -726.763281 Eh
Sum of electronic and thermal Enthalpies -726.762337 Eh
Sum of electronic and thermal Free Energies -726.827012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0001 0.6369 0.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5950 -103.8313 -93.0670 24.0042 0.0109 -0.0045

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