GENERAL INFO

Title: 000064245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -523.903336172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 0.7897 0.9763 1.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8123 -81.4863 -81.2342 4.2049 5.1438 -1.5821

JOB |

Energies

Energy Value Units
SCF Done: -523.903570685 Eh
Zero-point correction 0.310173 Eh
Thermal correction to Energy 0.321825 Eh
Thermal correction to Enthalpy 0.322770 Eh
Thermal correction to Gibbs Free Energy 0.273445 Eh
Sum of electronic and zero-point Energies -523.593398 Eh
Sum of electronic and thermal Energies -523.581745 Eh
Sum of electronic and thermal Enthalpies -523.580801 Eh
Sum of electronic and thermal Free Energies -523.630125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.6197 1.0920 1.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8352 -80.9013 -81.8460 3.2739 -5.6953 1.5074

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