GENERAL INFO

Title: 000231906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139605
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: -617.198737390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9927 1.0300 -0.5641 2.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3298 -84.7452 -97.7522 -3.3424 -0.8627 -0.3423

JOB |

Energies

Energy Value Units
SCF Done: -617.198708070 Eh
Zero-point correction 0.325655 Eh
Thermal correction to Energy 0.342580 Eh
Thermal correction to Enthalpy 0.343524 Eh
Thermal correction to Gibbs Free Energy 0.279168 Eh
Sum of electronic and zero-point Energies -616.873053 Eh
Sum of electronic and thermal Energies -616.856128 Eh
Sum of electronic and thermal Enthalpies -616.855184 Eh
Sum of electronic and thermal Free Energies -616.919540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0252 1.0583 -0.3612 2.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0530 -84.7629 -97.7496 -3.3558 -0.9975 0.9859

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