GENERAL INFO

Title: /Calculations TSCD_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480637
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: -467.386785478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3150 3.2009 -1.3675 4.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6298 -49.3766 -54.8431 -6.9707 4.6862 -5.0165

JOB |

Energies

Energy Value Units
SCF Done: -467.386785478 Eh
Zero-point correction 0.274794 Eh
Thermal correction to Energy 0.286697 Eh
Thermal correction to Enthalpy 0.287641 Eh
Thermal correction to Gibbs Free Energy 0.237879 Eh
Sum of electronic and zero-point Energies -467.111992 Eh
Sum of electronic and thermal Energies -467.100089 Eh
Sum of electronic and thermal Enthalpies -467.099145 Eh
Sum of electronic and thermal Free Energies -467.148907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3150 3.2009 -1.3675 4.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6298 -49.3765 -54.8431 -6.9707 4.6862 -5.0165

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