GENERAL INFO

Title: /Calculations Intermediate_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480615
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: -467.503838056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3133 -1.0912 0.4197 1.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0554 -54.3004 -58.5147 -1.5876 2.7114 -3.8257

JOB |

Energies

Energy Value Units
SCF Done: -467.503838056 Eh
Zero-point correction 0.278807 Eh
Thermal correction to Energy 0.290033 Eh
Thermal correction to Enthalpy 0.290977 Eh
Thermal correction to Gibbs Free Energy 0.243339 Eh
Sum of electronic and zero-point Energies -467.225031 Eh
Sum of electronic and thermal Energies -467.213806 Eh
Sum of electronic and thermal Enthalpies -467.212861 Eh
Sum of electronic and thermal Free Energies -467.260499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3133 -1.0912 0.4197 1.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0554 -54.3004 -58.5147 -1.5876 2.7114 -3.8256

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