GENERAL INFO

Title: 000207948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -639.237903130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7210 0.0855 0.5979 0.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9562 -93.0663 -104.1139 0.9985 -0.8506 0.5814

JOB |

Energies

Energy Value Units
SCF Done: -639.237978083 Eh
Zero-point correction 0.343576 Eh
Thermal correction to Energy 0.359971 Eh
Thermal correction to Enthalpy 0.360915 Eh
Thermal correction to Gibbs Free Energy 0.301970 Eh
Sum of electronic and zero-point Energies -638.894402 Eh
Sum of electronic and thermal Energies -638.878007 Eh
Sum of electronic and thermal Enthalpies -638.877063 Eh
Sum of electronic and thermal Free Energies -638.936008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7142 0.1255 0.5988 0.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0468 -93.2000 -104.1585 1.1055 -0.7060 0.6154

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