GENERAL INFO

Title: 000025125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17707
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: -444.174206957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5141 -0.4855 0.6928 0.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5553 -63.2227 -70.8069 -2.4360 -0.2150 -0.2628

JOB |

Energies

Energy Value Units
SCF Done: -444.174221319 Eh
Zero-point correction 0.225714 Eh
Thermal correction to Energy 0.237119 Eh
Thermal correction to Enthalpy 0.238063 Eh
Thermal correction to Gibbs Free Energy 0.187300 Eh
Sum of electronic and zero-point Energies -443.948507 Eh
Sum of electronic and thermal Energies -443.937102 Eh
Sum of electronic and thermal Enthalpies -443.936158 Eh
Sum of electronic and thermal Free Energies -443.986921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5229 0.4199 0.7281 0.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6668 -63.4191 -70.7485 -2.3380 0.1693 0.8291

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