GENERAL INFO

Title: 000258858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160698
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: -445.271383167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 -0.1175 0.7166 0.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0174 -67.3074 -69.1276 0.6728 -0.4159 -0.4203

JOB |

Energies

Energy Value Units
SCF Done: -445.271384140 Eh
Zero-point correction 0.243228 Eh
Thermal correction to Energy 0.257502 Eh
Thermal correction to Enthalpy 0.258446 Eh
Thermal correction to Gibbs Free Energy 0.200031 Eh
Sum of electronic and zero-point Energies -445.028156 Eh
Sum of electronic and thermal Energies -445.013882 Eh
Sum of electronic and thermal Enthalpies -445.012938 Eh
Sum of electronic and thermal Free Energies -445.071353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2462 -0.1208 -0.7148 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0546 -67.3105 -69.1536 -0.5177 -0.3096 0.4321

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