GENERAL INFO

Title: 000138744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1
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: -407.326703939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2555 -0.7344 1.2081 1.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2614 -63.7606 -62.8515 -0.3434 0.2549 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -407.326448333 Eh
Zero-point correction 0.242498 Eh
Thermal correction to Energy 0.252837 Eh
Thermal correction to Enthalpy 0.253781 Eh
Thermal correction to Gibbs Free Energy 0.207025 Eh
Sum of electronic and zero-point Energies -407.083951 Eh
Sum of electronic and thermal Energies -407.073611 Eh
Sum of electronic and thermal Enthalpies -407.072667 Eh
Sum of electronic and thermal Free Energies -407.119424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3031 1.1767 0.7023 1.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2684 -63.7078 -63.0283 -0.2606 0.0837 0.3322

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