GENERAL INFO

Title: 000275481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191940
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: -726.989873316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1759 -0.8666 1.3090 2.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7066 -83.0084 -95.4819 3.6279 -0.3203 3.8146

JOB |

Energies

Energy Value Units
SCF Done: -726.989822958 Eh
Zero-point correction 0.280921 Eh
Thermal correction to Energy 0.298765 Eh
Thermal correction to Enthalpy 0.299710 Eh
Thermal correction to Gibbs Free Energy 0.234557 Eh
Sum of electronic and zero-point Energies -726.708902 Eh
Sum of electronic and thermal Energies -726.691058 Eh
Sum of electronic and thermal Enthalpies -726.690113 Eh
Sum of electronic and thermal Free Energies -726.755266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1792 -0.5870 1.4513 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5429 -81.9399 -96.5038 3.4669 -1.2703 1.2937

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