GENERAL INFO

Title: 000290943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2
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: -500.618866811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1645 -1.4968 -1.1068 2.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7510 -74.0319 -75.1750 -0.8665 -1.3578 0.6924

JOB |

Energies

Energy Value Units
SCF Done: -500.618849549 Eh
Zero-point correction 0.261859 Eh
Thermal correction to Energy 0.275687 Eh
Thermal correction to Enthalpy 0.276631 Eh
Thermal correction to Gibbs Free Energy 0.222161 Eh
Sum of electronic and zero-point Energies -500.356991 Eh
Sum of electronic and thermal Energies -500.343163 Eh
Sum of electronic and thermal Enthalpies -500.342219 Eh
Sum of electronic and thermal Free Energies -500.396689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2702 1.6168 0.7705 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9153 -73.7745 -75.1262 1.3133 1.4692 0.6815

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