GENERAL INFO

Title: 000299329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N
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: -407.288280788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 0.3076 -1.2110 1.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9802 -62.8318 -63.6093 -0.0186 -0.0379 0.2462

JOB |

Energies

Energy Value Units
SCF Done: -407.288293917 Eh
Zero-point correction 0.241060 Eh
Thermal correction to Energy 0.252094 Eh
Thermal correction to Enthalpy 0.253038 Eh
Thermal correction to Gibbs Free Energy 0.205364 Eh
Sum of electronic and zero-point Energies -407.047234 Eh
Sum of electronic and thermal Energies -407.036200 Eh
Sum of electronic and thermal Enthalpies -407.035255 Eh
Sum of electronic and thermal Free Energies -407.082930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2856 -0.0014 1.2426 1.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0007 -62.7616 -63.8481 -0.0071 0.1017 -0.0048

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