GENERAL INFO

Title: /Calculations TSAB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480608
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H19O
Calculation type: Geometry optimization TS
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: -467.462336221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9065 -1.3568 3.9499 5.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3117 -57.0087 -51.8806 -6.5953 4.8752 -0.1257

JOB |

Energies

Energy Value Units
SCF Done: -467.462336221 Eh
Zero-point correction 0.275923 Eh
Thermal correction to Energy 0.287355 Eh
Thermal correction to Enthalpy 0.288299 Eh
Thermal correction to Gibbs Free Energy 0.240535 Eh
Sum of electronic and zero-point Energies -467.186413 Eh
Sum of electronic and thermal Energies -467.174981 Eh
Sum of electronic and thermal Enthalpies -467.174037 Eh
Sum of electronic and thermal Free Energies -467.221801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9065 -1.3568 3.9499 5.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3117 -57.0087 -51.8807 -6.5953 4.8752 -0.1257

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