GENERAL INFO

Title: /Calculations TSCD_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480628
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: -467.481408736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1225 3.2913 -1.2374 4.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1038 -49.9517 -55.3829 -7.1713 4.8147 -5.1468

JOB |

Energies

Energy Value Units
SCF Done: -467.481408736 Eh
Zero-point correction 0.273154 Eh
Thermal correction to Energy 0.285108 Eh
Thermal correction to Enthalpy 0.286053 Eh
Thermal correction to Gibbs Free Energy 0.235983 Eh
Sum of electronic and zero-point Energies -467.208255 Eh
Sum of electronic and thermal Energies -467.196300 Eh
Sum of electronic and thermal Enthalpies -467.195356 Eh
Sum of electronic and thermal Free Energies -467.245426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1225 3.2913 -1.2374 4.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1038 -49.9517 -55.3829 -7.1713 4.8147 -5.1468

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