GENERAL INFO

Title: 000222659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N
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: -483.448211922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6522 0.9371 0.0492 2.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3858 -67.7979 -79.6294 0.1944 0.0895 0.3120

JOB |

Energies

Energy Value Units
SCF Done: -483.448221201 Eh
Zero-point correction 0.253849 Eh
Thermal correction to Energy 0.266877 Eh
Thermal correction to Enthalpy 0.267821 Eh
Thermal correction to Gibbs Free Energy 0.213386 Eh
Sum of electronic and zero-point Energies -483.194372 Eh
Sum of electronic and thermal Energies -483.181344 Eh
Sum of electronic and thermal Enthalpies -483.180400 Eh
Sum of electronic and thermal Free Energies -483.234836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6416 -0.9678 -0.0092 2.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5429 -67.7601 -79.6381 0.0202 -0.0306 0.0463

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