GENERAL INFO

Title: C5H8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478927
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Paul
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -390.733003316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1096 -0.5166 -0.3456 0.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7773 -61.7909 -65.2569 2.6321 -0.9493 0.0860

JOB |

Energies

Energy Value Units
SCF Done: -390.733003316 Eh
Zero-point correction 0.225617 Eh
Thermal correction to Energy 0.240166 Eh
Thermal correction to Enthalpy 0.241110 Eh
Thermal correction to Gibbs Free Energy 0.174064 Eh
Sum of electronic and zero-point Energies -390.507386 Eh
Sum of electronic and thermal Energies -390.492838 Eh
Sum of electronic and thermal Enthalpies -390.491893 Eh
Sum of electronic and thermal Free Energies -390.558940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1096 -0.5166 -0.3456 0.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7773 -61.7909 -65.2569 2.6321 -0.9494 0.0861

Report data Creative Commons License
This HTML file Creative Commons License