GENERAL INFO

Title: 000076663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48636
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: -500.630194665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8432 -1.9958 2.0703 4.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8593 -72.1864 -75.5599 9.1588 -7.2600 1.2830

JOB |

Energies

Energy Value Units
SCF Done: -500.630119018 Eh
Zero-point correction 0.265263 Eh
Thermal correction to Energy 0.278284 Eh
Thermal correction to Enthalpy 0.279228 Eh
Thermal correction to Gibbs Free Energy 0.224386 Eh
Sum of electronic and zero-point Energies -500.364856 Eh
Sum of electronic and thermal Energies -500.351835 Eh
Sum of electronic and thermal Enthalpies -500.350891 Eh
Sum of electronic and thermal Free Energies -500.405733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7957 -2.0321 2.1227 4.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3969 -72.9250 -75.5346 10.2873 -7.7018 1.3621

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