GENERAL INFO

Title: /Calculations TSCD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480616
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: -467.477049903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2150 3.2068 -1.2968 4.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0911 -49.9354 -55.3489 -6.9957 4.7538 -5.0363

JOB |

Energies

Energy Value Units
SCF Done: -467.477049903 Eh
Zero-point correction 0.273350 Eh
Thermal correction to Energy 0.285269 Eh
Thermal correction to Enthalpy 0.286213 Eh
Thermal correction to Gibbs Free Energy 0.236371 Eh
Sum of electronic and zero-point Energies -467.203700 Eh
Sum of electronic and thermal Energies -467.191781 Eh
Sum of electronic and thermal Enthalpies -467.190837 Eh
Sum of electronic and thermal Free Energies -467.240679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2150 3.2068 -1.2968 4.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0911 -49.9354 -55.3490 -6.9957 4.7538 -5.0363

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