GENERAL INFO

Title: 000139658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.292296807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1290 0.0000 0.0000 0.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2562 -56.7358 -67.3113 -0.0001 0.0001 0.3906

JOB |

Energies

Energy Value Units
SCF Done: -423.292300658 Eh
Zero-point correction 0.228814 Eh
Thermal correction to Energy 0.240266 Eh
Thermal correction to Enthalpy 0.241210 Eh
Thermal correction to Gibbs Free Energy 0.192811 Eh
Sum of electronic and zero-point Energies -423.063486 Eh
Sum of electronic and thermal Energies -423.052035 Eh
Sum of electronic and thermal Enthalpies -423.051091 Eh
Sum of electronic and thermal Free Energies -423.099490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1290 0.0000 0.0000 0.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2649 -56.7281 -67.3190 0.0001 -0.0001 0.2663

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