GENERAL INFO

Title: /Calculations 1CineoleR_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480604
Program: Gaussian 16 ES64L-G16RevA.03
Author: Potluri, Abhay
Formula: C10H17
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -391.021631546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1513 -2.3083 0.1486 3.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7073 -46.8481 -53.4891 -7.7458 1.3829 -2.0714

JOB |

Energies

Energy Value Units
SCF Done: -391.021631546 Eh
Zero-point correction 0.245629 Eh
Thermal correction to Energy 0.256875 Eh
Thermal correction to Enthalpy 0.257819 Eh
Thermal correction to Gibbs Free Energy 0.209776 Eh
Sum of electronic and zero-point Energies -390.776002 Eh
Sum of electronic and thermal Energies -390.764757 Eh
Sum of electronic and thermal Enthalpies -390.763813 Eh
Sum of electronic and thermal Free Energies -390.811856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1513 -2.3083 0.1486 3.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7073 -46.8481 -53.4891 -7.7457 1.3829 -2.0714

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