GENERAL INFO

Title: /AB-DB Macrolides - Miocamycin +1 Macrolides - Miocamycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500332
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C45H72NO17
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: -3091.65155141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1543 -5.5247 -6.8134 9.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.4831 -312.7389 -380.5073 -30.3500 -7.8632 -10.6688

JOB |

Energies

Energy Value Units
SCF Done: -3091.65155141 Eh
Zero-point correction 1.157109 Eh
Thermal correction to Energy 1.227663 Eh
Thermal correction to Enthalpy 1.228607 Eh
Thermal correction to Gibbs Free Energy 1.043145 Eh
Sum of electronic and zero-point Energies -3090.494442 Eh
Sum of electronic and thermal Energies -3090.423888 Eh
Sum of electronic and thermal Enthalpies -3090.422944 Eh
Sum of electronic and thermal Free Energies -3090.608406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1544 -5.5246 -6.8134 9.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.4830 -312.7390 -380.5073 -30.3500 -7.8632 -10.6687

Report data Creative Commons License
This HTML file Creative Commons License