GENERAL INFO

Title: 000233408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.689283650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -0.3085 -0.1440 0.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2089 -76.8264 -82.0314 0.7887 1.9383 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -522.689266215 Eh
Zero-point correction 0.279037 Eh
Thermal correction to Energy 0.294240 Eh
Thermal correction to Enthalpy 0.295184 Eh
Thermal correction to Gibbs Free Energy 0.236510 Eh
Sum of electronic and zero-point Energies -522.410229 Eh
Sum of electronic and thermal Energies -522.395026 Eh
Sum of electronic and thermal Enthalpies -522.394082 Eh
Sum of electronic and thermal Free Energies -522.452756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 -0.3581 -0.1163 0.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5214 -76.6672 -81.9554 1.2724 1.9458 -0.3020

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