GENERAL INFO

Title: /Calculations TSBC_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480644
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: -467.394073656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8885 0.1230 -0.0404 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3805 -49.0451 -61.1146 -6.7193 1.0749 -1.2038

JOB |

Energies

Energy Value Units
SCF Done: -467.394073656 Eh
Zero-point correction 0.272111 Eh
Thermal correction to Energy 0.283699 Eh
Thermal correction to Enthalpy 0.284643 Eh
Thermal correction to Gibbs Free Energy 0.236240 Eh
Sum of electronic and zero-point Energies -467.121962 Eh
Sum of electronic and thermal Energies -467.110375 Eh
Sum of electronic and thermal Enthalpies -467.109431 Eh
Sum of electronic and thermal Free Energies -467.157833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8885 0.1230 -0.0404 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3805 -49.0451 -61.1146 -6.7193 1.0749 -1.2038

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