GENERAL INFO

Title: B-e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65382
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C39H63N3O8
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 353.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2290.14085391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9803 -1.7010 -8.1427 12.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5363 -300.8116 -312.8957 20.3656 -22.9234 10.4231

JOB |

Energies

Energy Value Units
SCF Done: -2290.14085392 Eh
Zero-point correction 0.997998 Eh
Thermal correction to Energy 1.069080 Eh
Thermal correction to Enthalpy 1.070199 Eh
Thermal correction to Gibbs Free Energy 0.881751 Eh
Sum of electronic and zero-point Energies -2289.142856 Eh
Sum of electronic and thermal Energies -2289.071774 Eh
Sum of electronic and thermal Enthalpies -2289.070655 Eh
Sum of electronic and thermal Free Energies -2289.259103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9803 -1.7011 -8.1427 12.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5362 -300.8116 -312.8956 20.3657 -22.9234 10.4231

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