GENERAL INFO

Title: 000056787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -502.221786985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6819 -3.8644 0.1159 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9745 -59.1452 -63.6072 4.6117 -0.0206 -0.0454

JOB |

Energies

Energy Value Units
SCF Done: -502.221800747 Eh
Zero-point correction 0.304720 Eh
Thermal correction to Energy 0.316696 Eh
Thermal correction to Enthalpy 0.317640 Eh
Thermal correction to Gibbs Free Energy 0.268419 Eh
Sum of electronic and zero-point Energies -501.917081 Eh
Sum of electronic and thermal Energies -501.905105 Eh
Sum of electronic and thermal Enthalpies -501.904161 Eh
Sum of electronic and thermal Free Energies -501.953382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9556 -2.4795 -0.0060 3.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9054 -62.8148 -63.6091 -2.1975 0.0002 -0.0140

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