GENERAL INFO

Title: /Calculations TSAB_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480632
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: -467.371270734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8690 -1.3488 4.0086 5.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9924 -56.4966 -51.2214 -6.5822 4.7869 -0.2711

JOB |

Energies

Energy Value Units
SCF Done: -467.371270734 Eh
Zero-point correction 0.277411 Eh
Thermal correction to Energy 0.288796 Eh
Thermal correction to Enthalpy 0.289740 Eh
Thermal correction to Gibbs Free Energy 0.242051 Eh
Sum of electronic and zero-point Energies -467.093860 Eh
Sum of electronic and thermal Energies -467.082475 Eh
Sum of electronic and thermal Enthalpies -467.081530 Eh
Sum of electronic and thermal Free Energies -467.129219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8690 -1.3487 4.0086 5.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9924 -56.4966 -51.2214 -6.5822 4.7869 -0.2711

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