GENERAL INFO

Title: /Calculations TSCD_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480647
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: -467.394649070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1718 3.3192 -1.2702 4.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1857 -49.9221 -55.4652 -7.1456 4.8001 -5.1383

JOB |

Energies

Energy Value Units
SCF Done: -467.394649070 Eh
Zero-point correction 0.274278 Eh
Thermal correction to Energy 0.286228 Eh
Thermal correction to Enthalpy 0.287172 Eh
Thermal correction to Gibbs Free Energy 0.237012 Eh
Sum of electronic and zero-point Energies -467.120371 Eh
Sum of electronic and thermal Energies -467.108421 Eh
Sum of electronic and thermal Enthalpies -467.107477 Eh
Sum of electronic and thermal Free Energies -467.157637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1718 3.3192 -1.2702 4.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1857 -49.9221 -55.4652 -7.1456 4.8001 -5.1383

Report data Creative Commons License
This HTML file Creative Commons License