GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443363
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C8H10
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: -310.691783537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.6159 -0.0000 0.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6168 -43.3895 -50.6205 0.0019 3.1682 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -310.691783537 Eh
Zero-point correction 0.155571 Eh
Thermal correction to Energy 0.162719 Eh
Thermal correction to Enthalpy 0.163664 Eh
Thermal correction to Gibbs Free Energy 0.124514 Eh
Sum of electronic and zero-point Energies -310.536212 Eh
Sum of electronic and thermal Energies -310.529064 Eh
Sum of electronic and thermal Enthalpies -310.528120 Eh
Sum of electronic and thermal Free Energies -310.567270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.6159 -0.0000 0.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6168 -43.3895 -50.6205 0.0019 3.1682 -0.0026

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