GENERAL INFO

Title: 5_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305393
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C9H17N
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -407.417908806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 -0.9119 -0.8362 1.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4955 -61.7723 -64.4034 1.6117 -2.5704 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -407.417908806 Eh
Zero-point correction 0.247690 Eh
Thermal correction to Energy 0.258778 Eh
Thermal correction to Enthalpy 0.259722 Eh
Thermal correction to Gibbs Free Energy 0.211102 Eh
Sum of electronic and zero-point Energies -407.170219 Eh
Sum of electronic and thermal Energies -407.159131 Eh
Sum of electronic and thermal Enthalpies -407.158187 Eh
Sum of electronic and thermal Free Energies -407.206807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 -0.9119 -0.8362 1.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4955 -61.7723 -64.4034 1.6117 -2.5704 0.3876

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