GENERAL INFO

Title: 000144955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79677
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: -601.185008990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9842 -0.1061 0.0058 0.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7103 -89.2219 -96.2365 -0.0612 0.0575 -0.5670

JOB |

Energies

Energy Value Units
SCF Done: -601.184965645 Eh
Zero-point correction 0.335741 Eh
Thermal correction to Energy 0.352505 Eh
Thermal correction to Enthalpy 0.353449 Eh
Thermal correction to Gibbs Free Energy 0.291812 Eh
Sum of electronic and zero-point Energies -600.849225 Eh
Sum of electronic and thermal Energies -600.832460 Eh
Sum of electronic and thermal Enthalpies -600.831516 Eh
Sum of electronic and thermal Free Energies -600.893154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.9900 0.0062 0.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2831 -89.9572 -96.1673 0.0035 -0.8956 -0.0054

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