GENERAL INFO

Title: 000031056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2
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: -619.592502330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 0.6393 -0.9460 1.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9553 -95.8433 -94.9101 -2.7527 1.5846 0.7388

JOB |

Energies

Energy Value Units
SCF Done: -619.592536476 Eh
Zero-point correction 0.373750 Eh
Thermal correction to Energy 0.389692 Eh
Thermal correction to Enthalpy 0.390636 Eh
Thermal correction to Gibbs Free Energy 0.330335 Eh
Sum of electronic and zero-point Energies -619.218787 Eh
Sum of electronic and thermal Energies -619.202845 Eh
Sum of electronic and thermal Enthalpies -619.201900 Eh
Sum of electronic and thermal Free Energies -619.262202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0184 0.6571 -0.9336 1.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9421 -95.8695 -95.0089 -2.7570 1.4130 0.8070

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