GENERAL INFO

Title: /Calculations TSBC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480612
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: -467.477230610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9734 0.0681 0.0598 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2304 -49.2514 -60.6839 -6.6206 1.0083 -1.3895

JOB |

Energies

Energy Value Units
SCF Done: -467.477230610 Eh
Zero-point correction 0.271114 Eh
Thermal correction to Energy 0.282730 Eh
Thermal correction to Enthalpy 0.283674 Eh
Thermal correction to Gibbs Free Energy 0.235229 Eh
Sum of electronic and zero-point Energies -467.206116 Eh
Sum of electronic and thermal Energies -467.194501 Eh
Sum of electronic and thermal Enthalpies -467.193557 Eh
Sum of electronic and thermal Free Energies -467.242002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9734 0.0681 0.0598 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2304 -49.2514 -60.6839 -6.6206 1.0083 -1.3895

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