GENERAL INFO

Title: 000142667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.565727934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3921 0.0000 -0.2329 1.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5573 -68.3823 -67.9886 0.0007 -0.6644 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -446.565725217 Eh
Zero-point correction 0.273385 Eh
Thermal correction to Energy 0.283596 Eh
Thermal correction to Enthalpy 0.284540 Eh
Thermal correction to Gibbs Free Energy 0.238570 Eh
Sum of electronic and zero-point Energies -446.292340 Eh
Sum of electronic and thermal Energies -446.282129 Eh
Sum of electronic and thermal Enthalpies -446.281185 Eh
Sum of electronic and thermal Free Energies -446.327155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3901 0.0002 -0.2441 1.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6953 -68.3823 -67.9923 0.0008 0.7323 -0.0004

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