GENERAL INFO

Title: tBuPh_C5_OH_MeOH
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4770
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C95H115N5O15
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -5092.81932019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0600 0.0226 -1.8155 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-662.5571 -662.4299 -635.2990 -0.4966 -0.0369 -0.2214

JOB |

Energies

Energy Value Units
SCF Done: -5092.81932019 Eh
Zero-point correction 1.947541 Eh
Thermal correction to Energy 2.066879 Eh
Thermal correction to Enthalpy 2.067823 Eh
Thermal correction to Gibbs Free Energy 1.772421 Eh
Sum of electronic and zero-point Energies -5090.871780 Eh
Sum of electronic and thermal Energies -5090.752442 Eh
Sum of electronic and thermal Enthalpies -5090.751497 Eh
Sum of electronic and thermal Free Energies -5091.046899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0600 0.0226 -1.8154 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-662.5571 -662.4298 -635.2989 -0.4965 -0.0369 -0.2215

Report data Creative Commons License
This HTML file Creative Commons License