GENERAL INFO

Title: 000167897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -501.794101588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2939 1.3526 -0.5910 1.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6507 -75.5659 -75.7043 -1.9505 0.8318 -0.6270

JOB |

Energies

Energy Value Units
SCF Done: -501.794178456 Eh
Zero-point correction 0.287050 Eh
Thermal correction to Energy 0.300046 Eh
Thermal correction to Enthalpy 0.300990 Eh
Thermal correction to Gibbs Free Energy 0.248124 Eh
Sum of electronic and zero-point Energies -501.507128 Eh
Sum of electronic and thermal Energies -501.494132 Eh
Sum of electronic and thermal Enthalpies -501.493188 Eh
Sum of electronic and thermal Free Energies -501.546054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2496 1.4123 -0.4544 1.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5456 -75.6602 -75.8186 -1.9366 0.7613 -0.5656

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