GENERAL INFO

Title: 000007061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1
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: -444.188700056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4854 0.0022 0.0018 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0199 -62.5485 -71.6233 0.0010 0.0012 -3.2559

JOB |

Energies

Energy Value Units
SCF Done: -444.188700269 Eh
Zero-point correction 0.226491 Eh
Thermal correction to Energy 0.237802 Eh
Thermal correction to Enthalpy 0.238746 Eh
Thermal correction to Gibbs Free Energy 0.189284 Eh
Sum of electronic and zero-point Energies -443.962210 Eh
Sum of electronic and thermal Energies -443.950898 Eh
Sum of electronic and thermal Enthalpies -443.949954 Eh
Sum of electronic and thermal Free Energies -443.999417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4854 0.0026 0.0026 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8000 -62.7139 -71.4578 0.0020 0.0012 -3.4750

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