GENERAL INFO

Title: 000145360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -500.610034706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -0.1470 0.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2552 -80.9021 -70.8429 -3.7671 0.0054 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -500.610058999 Eh
Zero-point correction 0.272331 Eh
Thermal correction to Energy 0.281525 Eh
Thermal correction to Enthalpy 0.282469 Eh
Thermal correction to Gibbs Free Energy 0.239225 Eh
Sum of electronic and zero-point Energies -500.337728 Eh
Sum of electronic and thermal Energies -500.328534 Eh
Sum of electronic and thermal Enthalpies -500.327590 Eh
Sum of electronic and thermal Free Energies -500.370834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1478 0.0001 0.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3531 -70.8419 -81.8032 -0.0001 -2.1649 0.0002

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