GENERAL INFO

Title: 000214379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128024
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: -617.201417614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0127 0.3309 1.4795 1.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4316 -93.4737 -93.2538 0.9701 0.2593 2.1013

JOB |

Energies

Energy Value Units
SCF Done: -617.201380910 Eh
Zero-point correction 0.324488 Eh
Thermal correction to Energy 0.341447 Eh
Thermal correction to Enthalpy 0.342391 Eh
Thermal correction to Gibbs Free Energy 0.278730 Eh
Sum of electronic and zero-point Energies -616.876893 Eh
Sum of electronic and thermal Energies -616.859934 Eh
Sum of electronic and thermal Enthalpies -616.858990 Eh
Sum of electronic and thermal Free Energies -616.922651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9431 0.5340 -1.4656 1.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1841 -92.9108 -93.8469 -0.9818 0.8658 -2.0594

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