GENERAL INFO

Title: 3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443359
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C7H11
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: -272.925961950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 0.9707 0.1653 0.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4805 -36.7208 -35.0445 0.3960 -0.0812 1.2761

JOB |

Energies

Energy Value Units
SCF Done: -272.925961950 Eh
Zero-point correction 0.161508 Eh
Thermal correction to Energy 0.168480 Eh
Thermal correction to Enthalpy 0.169424 Eh
Thermal correction to Gibbs Free Energy 0.131067 Eh
Sum of electronic and zero-point Energies -272.764454 Eh
Sum of electronic and thermal Energies -272.757482 Eh
Sum of electronic and thermal Enthalpies -272.756538 Eh
Sum of electronic and thermal Free Energies -272.794895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 0.9708 0.1653 0.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4805 -36.7208 -35.0445 0.3960 -0.0812 1.2761

Report data Creative Commons License
This HTML file Creative Commons License