GENERAL INFO

Title: pde
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/8
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C7H8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -271.076336150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.7428 -0.0000 0.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1606 -41.3124 -38.5392 -0.0000 -0.5609 -1.0527

JOB |

Energies

Energy Value Units
SCF Done: -271.076336150 Eh
Zero-point correction 0.117135 Eh
Thermal correction to Energy 0.125352 Eh
Thermal correction to Enthalpy 0.126296 Eh
Thermal correction to Gibbs Free Energy 0.085650 Eh
Sum of electronic and zero-point Energies -270.959201 Eh
Sum of electronic and thermal Energies -270.950985 Eh
Sum of electronic and thermal Enthalpies -270.950040 Eh
Sum of electronic and thermal Free Energies -270.990686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7428 0.0000 0.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1606 -41.3124 -38.5392 0.0000 -0.5609 -1.0527

Report data Creative Commons License
This HTML file Creative Commons License