GENERAL INFO

Title: 5_C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501102
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C10H17
Calculation type: Geometry optimization Minimum
Method(s): mpw1pw91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -390.953350069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3656 -0.5161 -0.0443 6.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8334 -51.5987 -56.1715 -0.9950 1.0895 0.6534

JOB |

Energies

Energy Value Units
SCF Done: -390.953350069 Eh
Zero-point correction 0.246866 Eh
Thermal correction to Energy 0.258455 Eh
Thermal correction to Enthalpy 0.259399 Eh
Thermal correction to Gibbs Free Energy 0.209952 Eh
Sum of electronic and zero-point Energies -390.706484 Eh
Sum of electronic and thermal Energies -390.694895 Eh
Sum of electronic and thermal Enthalpies -390.693951 Eh
Sum of electronic and thermal Free Energies -390.743398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3656 -0.5161 -0.0443 6.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8334 -51.5987 -56.1715 -0.9950 1.0895 0.6534

Report data Creative Commons License
This HTML file Creative Commons License