GENERAL INFO

Title: AzorellolideEsterOopsZn_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328433
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C22H30F6O8S2Zn
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: -4631.99648635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2739 3.7083 1.0022 10.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6249 -267.7368 -251.4448 4.1519 -3.1297 3.3023

JOB |

Energies

Energy Value Units
SCF Done: -4631.99648635 Eh
Zero-point correction 0.531971 Eh
Thermal correction to Energy 0.571049 Eh
Thermal correction to Enthalpy 0.571993 Eh
Thermal correction to Gibbs Free Energy 0.457047 Eh
Sum of electronic and zero-point Energies -4631.464516 Eh
Sum of electronic and thermal Energies -4631.425437 Eh
Sum of electronic and thermal Enthalpies -4631.424493 Eh
Sum of electronic and thermal Free Energies -4631.539439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2739 3.7083 1.0022 10.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6249 -267.7368 -251.4448 4.1519 -3.1297 3.3023

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