GENERAL INFO

Title: 000093724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.415374797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7543 -0.3037 2.1238 4.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7086 -69.8935 -74.1443 0.3473 8.4751 0.0882

JOB |

Energies

Energy Value Units
SCF Done: -483.415274072 Eh
Zero-point correction 0.251790 Eh
Thermal correction to Energy 0.265081 Eh
Thermal correction to Enthalpy 0.266025 Eh
Thermal correction to Gibbs Free Energy 0.212748 Eh
Sum of electronic and zero-point Energies -483.163484 Eh
Sum of electronic and thermal Energies -483.150193 Eh
Sum of electronic and thermal Enthalpies -483.149249 Eh
Sum of electronic and thermal Free Energies -483.202526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6455 0.5581 2.2584 4.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6923 -69.9209 -74.8691 -1.0002 -9.2058 -0.7172

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