GENERAL INFO

Title: 000256478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25N
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: -488.203676566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3080 0.4866 -0.5663 0.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8135 -80.8238 -79.8231 0.3004 0.7840 2.2800

JOB |

Energies

Energy Value Units
SCF Done: -488.203677516 Eh
Zero-point correction 0.340073 Eh
Thermal correction to Energy 0.356645 Eh
Thermal correction to Enthalpy 0.357589 Eh
Thermal correction to Gibbs Free Energy 0.295705 Eh
Sum of electronic and zero-point Energies -487.863604 Eh
Sum of electronic and thermal Energies -487.847033 Eh
Sum of electronic and thermal Enthalpies -487.846088 Eh
Sum of electronic and thermal Free Energies -487.907973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3159 0.4422 -0.5973 0.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8208 -80.5042 -80.1476 0.4158 0.7158 2.3423

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