GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443366
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C6H10
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: -234.479609250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.2572 -0.2685 0.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0131 -35.6311 -41.1491 0.2373 0.2525 -2.0713

JOB |

Energies

Energy Value Units
SCF Done: -234.479609250 Eh
Zero-point correction 0.141548 Eh
Thermal correction to Energy 0.148002 Eh
Thermal correction to Enthalpy 0.148946 Eh
Thermal correction to Gibbs Free Energy 0.111935 Eh
Sum of electronic and zero-point Energies -234.338061 Eh
Sum of electronic and thermal Energies -234.331607 Eh
Sum of electronic and thermal Enthalpies -234.330663 Eh
Sum of electronic and thermal Free Energies -234.367675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.2572 -0.2685 0.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0131 -35.6311 -41.1491 0.2373 0.2525 -2.0713

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