GENERAL INFO

Title: 000242510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N
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: -445.302903817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3163 0.0056 -0.0158 0.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2673 -67.4591 -66.8034 0.3315 0.8948 0.3285

JOB |

Energies

Energy Value Units
SCF Done: -445.302922433 Eh
Zero-point correction 0.246650 Eh
Thermal correction to Energy 0.258773 Eh
Thermal correction to Enthalpy 0.259717 Eh
Thermal correction to Gibbs Free Energy 0.209381 Eh
Sum of electronic and zero-point Energies -445.056272 Eh
Sum of electronic and thermal Energies -445.044149 Eh
Sum of electronic and thermal Enthalpies -445.043205 Eh
Sum of electronic and thermal Free Energies -445.093541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3161 0.0115 0.0026 0.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2231 -67.5879 -66.7407 -0.0591 1.0172 -0.0811

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