GENERAL INFO

Title: /Figure 5a/Optimization_frequencies Int2-2ab-cd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494568
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29ClN3ORuS
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2390.41441706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6462 2.9583 5.1265 7.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2219 -193.5494 -235.7084 -7.4104 10.1011 -5.1275

JOB |

Energies

Energy Value Units
SCF Done: -2390.41441706 Eh
Zero-point correction 0.538641 Eh
Thermal correction to Energy 0.571034 Eh
Thermal correction to Enthalpy 0.571978 Eh
Thermal correction to Gibbs Free Energy 0.474275 Eh
Sum of electronic and zero-point Energies -2389.875777 Eh
Sum of electronic and thermal Energies -2389.843383 Eh
Sum of electronic and thermal Enthalpies -2389.842439 Eh
Sum of electronic and thermal Free Energies -2389.940142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6462 2.9583 5.1265 7.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2218 -193.5494 -235.7084 -7.4105 10.1011 -5.1275

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