GENERAL INFO

Title: 000164123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -582.741282006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6920 -0.0218 0.9102 1.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2771 -94.1823 -88.7141 6.4085 -0.6425 0.0699

JOB |

Energies

Energy Value Units
SCF Done: -582.741218533 Eh
Zero-point correction 0.384384 Eh
Thermal correction to Energy 0.402969 Eh
Thermal correction to Enthalpy 0.403913 Eh
Thermal correction to Gibbs Free Energy 0.336233 Eh
Sum of electronic and zero-point Energies -582.356834 Eh
Sum of electronic and thermal Energies -582.338249 Eh
Sum of electronic and thermal Enthalpies -582.337305 Eh
Sum of electronic and thermal Free Energies -582.404985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7067 -0.0612 -0.8968 1.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1482 -94.2383 -88.7442 -6.3164 1.2471 0.6334

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