GENERAL INFO

Title: /Calculations TSAB_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480623
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: -467.465735086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9870 -1.3824 3.9461 5.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3028 -56.9471 -51.9620 -6.7552 5.0469 -0.2195

JOB |

Energies

Energy Value Units
SCF Done: -467.465735086 Eh
Zero-point correction 0.275771 Eh
Thermal correction to Energy 0.287211 Eh
Thermal correction to Enthalpy 0.288155 Eh
Thermal correction to Gibbs Free Energy 0.240375 Eh
Sum of electronic and zero-point Energies -467.189964 Eh
Sum of electronic and thermal Energies -467.178524 Eh
Sum of electronic and thermal Enthalpies -467.177580 Eh
Sum of electronic and thermal Free Energies -467.225360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9870 -1.3824 3.9461 5.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3028 -56.9471 -51.9620 -6.7552 5.0469 -0.2195

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