GENERAL INFO

Title: 000024138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -599.995468706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7113 0.3973 0.7205 1.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1252 -86.0389 -95.9975 0.7387 -1.2220 -1.6550

JOB |

Energies

Energy Value Units
SCF Done: -599.995468728 Eh
Zero-point correction 0.317143 Eh
Thermal correction to Energy 0.332276 Eh
Thermal correction to Enthalpy 0.333220 Eh
Thermal correction to Gibbs Free Energy 0.273722 Eh
Sum of electronic and zero-point Energies -599.678326 Eh
Sum of electronic and thermal Energies -599.663193 Eh
Sum of electronic and thermal Enthalpies -599.662249 Eh
Sum of electronic and thermal Free Energies -599.721747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7052 0.3809 0.7351 1.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4411 -85.9703 -96.1106 0.9055 -1.0497 -1.3369

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