GENERAL INFO

Title: /Calculations Intermediate_C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480611
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H19O
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: -467.480967218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7246 2.7937 -0.4576 4.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9487 -48.9635 -58.8120 -11.5872 3.1508 -2.7889

JOB |

Energies

Energy Value Units
SCF Done: -467.480967218 Eh
Zero-point correction 0.273449 Eh
Thermal correction to Energy 0.285910 Eh
Thermal correction to Enthalpy 0.286854 Eh
Thermal correction to Gibbs Free Energy 0.235806 Eh
Sum of electronic and zero-point Energies -467.207518 Eh
Sum of electronic and thermal Energies -467.195058 Eh
Sum of electronic and thermal Enthalpies -467.194113 Eh
Sum of electronic and thermal Free Energies -467.245161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7246 2.7937 -0.4576 4.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9487 -48.9635 -58.8120 -11.5872 3.1508 -2.7889

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