GENERAL INFO

Title: /AB-DB Ionophores - Laidlomycin -1 Ionophores - Laidlomycin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500522
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C37H61O12
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2349.63923207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5222 8.3110 6.8729 12.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.1844 -315.2368 -291.6444 -30.9151 8.2152 2.8403

JOB |

Energies

Energy Value Units
SCF Done: -2349.63923207 Eh
Zero-point correction 0.961393 Eh
Thermal correction to Energy 1.012757 Eh
Thermal correction to Enthalpy 1.013701 Eh
Thermal correction to Gibbs Free Energy 0.877271 Eh
Sum of electronic and zero-point Energies -2348.677839 Eh
Sum of electronic and thermal Energies -2348.626475 Eh
Sum of electronic and thermal Enthalpies -2348.625531 Eh
Sum of electronic and thermal Free Energies -2348.761961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5222 8.3110 6.8729 12.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.1844 -315.2369 -291.6444 -30.9152 8.2153 2.8403

Report data Creative Commons License
This HTML file Creative Commons License