GENERAL INFO

Title: /geo_opt 3m_prep_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311858
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C46H28
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1769.40251699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4049 -0.2886 0.0397 1.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4340 -230.4632 -274.8421 3.2261 -0.8382 4.4958

JOB |

Energies

Energy Value Units
SCF Done: -1769.40251699 Eh
Zero-point correction 0.588211 Eh
Thermal correction to Energy 0.622861 Eh
Thermal correction to Enthalpy 0.623805 Eh
Thermal correction to Gibbs Free Energy 0.517472 Eh
Sum of electronic and zero-point Energies -1768.814306 Eh
Sum of electronic and thermal Energies -1768.779656 Eh
Sum of electronic and thermal Enthalpies -1768.778712 Eh
Sum of electronic and thermal Free Energies -1768.885045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4049 -0.2886 0.0397 1.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4340 -230.4632 -274.8421 3.2261 -0.8382 4.4958

Report data Creative Commons License
This HTML file Creative Commons License