GENERAL INFO

Title: 000290370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2
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: -766.289427363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 2.6753 -1.7275 3.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3944 -102.4829 -97.1637 7.5067 -5.0214 -3.2884

JOB |

Energies

Energy Value Units
SCF Done: -766.289291464 Eh
Zero-point correction 0.314780 Eh
Thermal correction to Energy 0.330476 Eh
Thermal correction to Enthalpy 0.331421 Eh
Thermal correction to Gibbs Free Energy 0.270194 Eh
Sum of electronic and zero-point Energies -765.974511 Eh
Sum of electronic and thermal Energies -765.958815 Eh
Sum of electronic and thermal Enthalpies -765.957871 Eh
Sum of electronic and thermal Free Energies -766.019097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6889 2.7471 1.5116 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8655 -103.0964 -98.3806 -7.9891 -5.4445 2.6538

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