GENERAL INFO

Title: 3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443358
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C12H17
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: -467.037301846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9480 0.3952 -0.1818 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6528 -64.7535 -63.4494 -2.8575 1.1830 1.9920

JOB |

Energies

Energy Value Units
SCF Done: -467.037301846 Eh
Zero-point correction 0.259901 Eh
Thermal correction to Energy 0.271396 Eh
Thermal correction to Enthalpy 0.272340 Eh
Thermal correction to Gibbs Free Energy 0.223221 Eh
Sum of electronic and zero-point Energies -466.777401 Eh
Sum of electronic and thermal Energies -466.765906 Eh
Sum of electronic and thermal Enthalpies -466.764962 Eh
Sum of electronic and thermal Free Energies -466.814081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9480 0.3952 -0.1818 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6528 -64.7535 -63.4494 -2.8575 1.1830 1.9920

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