GENERAL INFO

Title: 000233713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2
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: -617.082527788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0185 -0.0128 -0.8879 0.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2018 -91.6103 -91.2564 3.1597 -0.1041 0.0603

JOB |

Energies

Energy Value Units
SCF Done: -617.082544930 Eh
Zero-point correction 0.319049 Eh
Thermal correction to Energy 0.337551 Eh
Thermal correction to Enthalpy 0.338495 Eh
Thermal correction to Gibbs Free Energy 0.270293 Eh
Sum of electronic and zero-point Energies -616.763496 Eh
Sum of electronic and thermal Energies -616.744994 Eh
Sum of electronic and thermal Enthalpies -616.744050 Eh
Sum of electronic and thermal Free Energies -616.812252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.8884 0.0026 0.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6871 -91.3362 -91.1278 -0.0119 -2.8321 0.0057

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