GENERAL INFO

Title: 000284765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179656
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: -407.252022710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6756 1.5490 0.0457 1.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8166 -65.5710 -60.8754 -4.6063 -0.2693 0.4480

JOB |

Energies

Energy Value Units
SCF Done: -407.252019896 Eh
Zero-point correction 0.239576 Eh
Thermal correction to Energy 0.251914 Eh
Thermal correction to Enthalpy 0.252858 Eh
Thermal correction to Gibbs Free Energy 0.199488 Eh
Sum of electronic and zero-point Energies -407.012444 Eh
Sum of electronic and thermal Energies -407.000106 Eh
Sum of electronic and thermal Enthalpies -406.999162 Eh
Sum of electronic and thermal Free Energies -407.052532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 1.5407 0.0534 1.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0297 -65.6277 -60.8652 -4.7741 -0.2661 0.4820

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