GENERAL INFO

Title: /Calculations TSBC_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480625
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: -467.480851703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8431 0.0654 -0.0230 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3509 -49.1557 -60.9726 -6.6972 1.1042 -1.2265

JOB |

Energies

Energy Value Units
SCF Done: -467.480851703 Eh
Zero-point correction 0.270938 Eh
Thermal correction to Energy 0.282564 Eh
Thermal correction to Enthalpy 0.283508 Eh
Thermal correction to Gibbs Free Energy 0.235053 Eh
Sum of electronic and zero-point Energies -467.209913 Eh
Sum of electronic and thermal Energies -467.198288 Eh
Sum of electronic and thermal Enthalpies -467.197343 Eh
Sum of electronic and thermal Free Energies -467.245799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8431 0.0654 -0.0230 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3509 -49.1558 -60.9726 -6.6972 1.1042 -1.2265

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