GENERAL INFO

Title: /Calculations TSAB_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480642
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: -467.377758153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0039 -1.3932 4.0054 5.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4434 -57.0906 -51.8701 -6.7381 5.0729 -0.2607

JOB |

Energies

Energy Value Units
SCF Done: -467.377758153 Eh
Zero-point correction 0.276941 Eh
Thermal correction to Energy 0.288341 Eh
Thermal correction to Enthalpy 0.289285 Eh
Thermal correction to Gibbs Free Energy 0.241570 Eh
Sum of electronic and zero-point Energies -467.100817 Eh
Sum of electronic and thermal Energies -467.089417 Eh
Sum of electronic and thermal Enthalpies -467.088473 Eh
Sum of electronic and thermal Free Energies -467.136188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0039 -1.3932 4.0054 5.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4434 -57.0906 -51.8701 -6.7381 5.0729 -0.2607

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