GENERAL INFO

Title: 000030142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -449.340781105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8164 -0.2715 0.0309 12.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9850 -65.0422 -63.9165 -0.5757 0.0921 -0.0243

JOB |

Energies

Energy Value Units
SCF Done: -449.340787128 Eh
Zero-point correction 0.327904 Eh
Thermal correction to Energy 0.343194 Eh
Thermal correction to Enthalpy 0.344138 Eh
Thermal correction to Gibbs Free Energy 0.285082 Eh
Sum of electronic and zero-point Energies -449.012883 Eh
Sum of electronic and thermal Energies -448.997594 Eh
Sum of electronic and thermal Enthalpies -448.996649 Eh
Sum of electronic and thermal Free Energies -449.055705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7213 0.0159 0.0047 12.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4986 -65.0498 -63.9162 -0.4508 -0.0304 0.0020

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