GENERAL INFO

Title: 000221561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -524.993920649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5933 0.3540 1.2441 1.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1591 -84.6900 -78.8527 -2.5928 -4.0723 -2.3155

JOB |

Energies

Energy Value Units
SCF Done: -524.993839495 Eh
Zero-point correction 0.320576 Eh
Thermal correction to Energy 0.337845 Eh
Thermal correction to Enthalpy 0.338789 Eh
Thermal correction to Gibbs Free Energy 0.276103 Eh
Sum of electronic and zero-point Energies -524.673263 Eh
Sum of electronic and thermal Energies -524.655995 Eh
Sum of electronic and thermal Enthalpies -524.655050 Eh
Sum of electronic and thermal Free Energies -524.717737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6934 -0.5037 -1.1350 1.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9752 -85.0281 -77.8264 3.2088 3.1872 -1.0983

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