GENERAL INFO

Title: 000038937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -601.182533875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7345 -1.2687 0.0608 1.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5910 -93.7255 -91.3379 -5.3649 -0.2120 -2.4576

JOB |

Energies

Energy Value Units
SCF Done: -601.182588776 Eh
Zero-point correction 0.343197 Eh
Thermal correction to Energy 0.357221 Eh
Thermal correction to Enthalpy 0.358165 Eh
Thermal correction to Gibbs Free Energy 0.301656 Eh
Sum of electronic and zero-point Energies -600.839392 Eh
Sum of electronic and thermal Energies -600.825368 Eh
Sum of electronic and thermal Enthalpies -600.824424 Eh
Sum of electronic and thermal Free Energies -600.880933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7374 1.2622 -0.1282 1.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4819 -94.1755 -91.0260 5.2606 -0.0903 -2.3634

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