GENERAL INFO

Title: 000145047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -541.059991851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 -0.0002 0.0071 0.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5916 -83.9529 -80.0141 0.0014 -0.0952 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -541.060008423 Eh
Zero-point correction 0.318325 Eh
Thermal correction to Energy 0.330249 Eh
Thermal correction to Enthalpy 0.331194 Eh
Thermal correction to Gibbs Free Energy 0.281957 Eh
Sum of electronic and zero-point Energies -540.741684 Eh
Sum of electronic and thermal Energies -540.729759 Eh
Sum of electronic and thermal Enthalpies -540.728815 Eh
Sum of electronic and thermal Free Energies -540.778052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1667 -0.0005 0.0098 0.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5872 -83.9525 -80.0174 -0.0049 -0.1053 -0.0007

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