GENERAL INFO

Title: 000252445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154265
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: -445.334457182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0288 0.2011 -0.8371 0.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9736 -70.7904 -68.0833 -0.6776 -2.0891 2.1128

JOB |

Energies

Energy Value Units
SCF Done: -445.334359605 Eh
Zero-point correction 0.247311 Eh
Thermal correction to Energy 0.258672 Eh
Thermal correction to Enthalpy 0.259616 Eh
Thermal correction to Gibbs Free Energy 0.212335 Eh
Sum of electronic and zero-point Energies -445.087049 Eh
Sum of electronic and thermal Energies -445.075688 Eh
Sum of electronic and thermal Enthalpies -445.074744 Eh
Sum of electronic and thermal Free Energies -445.122024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 0.0522 0.8593 0.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1346 -69.2962 -69.3769 1.3573 1.8043 2.5675

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