GENERAL INFO

Title: /Calculations TSBC_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480634
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: -467.387768639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 0.1882 0.0512 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7002 -48.3963 -60.3540 -6.7932 0.9817 -1.3205

JOB |

Energies

Energy Value Units
SCF Done: -467.387768639 Eh
Zero-point correction 0.272703 Eh
Thermal correction to Energy 0.284254 Eh
Thermal correction to Enthalpy 0.285198 Eh
Thermal correction to Gibbs Free Energy 0.236855 Eh
Sum of electronic and zero-point Energies -467.115065 Eh
Sum of electronic and thermal Energies -467.103514 Eh
Sum of electronic and thermal Enthalpies -467.102570 Eh
Sum of electronic and thermal Free Energies -467.150913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 0.1882 0.0512 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7002 -48.3963 -60.3540 -6.7932 0.9817 -1.3205

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