GENERAL INFO

Title: A7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5271
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C35H44ClN3O3PRhS
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 393.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3060.32274784 Eh
Zero-point correction 0.726152 Eh
Thermal correction to Energy 0.804350 Eh
Thermal correction to Enthalpy 0.805595 Eh
Thermal correction to Gibbs Free Energy 0.597063 Eh
Sum of electronic and zero-point Energies -3059.596595 Eh
Sum of electronic and thermal Energies -3059.518398 Eh
Sum of electronic and thermal Enthalpies -3059.517153 Eh
Sum of electronic and thermal Free Energies -3059.725685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7667 -0.9347 1.5525 3.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6592 -292.5912 -311.5964 -15.4108 -12.5396 -6.4740

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