GENERAL INFO

Title: 000081806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -561.933774064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2118 0.0593 -0.3412 0.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0466 -89.6750 -84.9145 -0.2621 -0.4575 0.0332

JOB |

Energies

Energy Value Units
SCF Done: -561.933691650 Eh
Zero-point correction 0.306467 Eh
Thermal correction to Energy 0.321146 Eh
Thermal correction to Enthalpy 0.322091 Eh
Thermal correction to Gibbs Free Energy 0.265461 Eh
Sum of electronic and zero-point Energies -561.627225 Eh
Sum of electronic and thermal Energies -561.612545 Eh
Sum of electronic and thermal Enthalpies -561.611601 Eh
Sum of electronic and thermal Free Energies -561.668230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1890 0.0578 0.3545 0.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9861 -89.6772 -84.9136 0.2368 -0.0256 -0.0240

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