GENERAL INFO

Title: 000278483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176947
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: -766.339785250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8877 0.2299 -1.4499 1.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8804 -96.6934 -109.9261 0.5121 -8.2332 -2.1439

JOB |

Energies

Energy Value Units
SCF Done: -766.339786760 Eh
Zero-point correction 0.310579 Eh
Thermal correction to Energy 0.329946 Eh
Thermal correction to Enthalpy 0.330890 Eh
Thermal correction to Gibbs Free Energy 0.262102 Eh
Sum of electronic and zero-point Energies -766.029207 Eh
Sum of electronic and thermal Energies -766.009841 Eh
Sum of electronic and thermal Enthalpies -766.008897 Eh
Sum of electronic and thermal Free Energies -766.077685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9044 -0.2626 -1.4338 1.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0118 -96.4861 -109.7469 1.3342 8.4169 1.9470

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