GENERAL INFO

Title: 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443364
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C6H8
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -233.285547182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.2344 -0.2488 0.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3549 -33.0763 -37.5357 -0.0011 0.0000 -0.8959

JOB |

Energies

Energy Value Units
SCF Done: -233.285547182 Eh
Zero-point correction 0.120352 Eh
Thermal correction to Energy 0.125802 Eh
Thermal correction to Enthalpy 0.126746 Eh
Thermal correction to Gibbs Free Energy 0.091429 Eh
Sum of electronic and zero-point Energies -233.165195 Eh
Sum of electronic and thermal Energies -233.159746 Eh
Sum of electronic and thermal Enthalpies -233.158801 Eh
Sum of electronic and thermal Free Energies -233.194119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.2344 -0.2488 0.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3549 -33.0763 -37.5357 -0.0011 0.0000 -0.8959

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