GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494622
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ross, Alicia
Formula: C15H24O3
Calculation type: Geometry optimization Minimum
Method(s): rb3lyp
Temperature 298.150 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

JOB |

Energies

Energy Value Units
SCF Done: -811.788133314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5194 0.1035 -0.3071 2.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9057 -112.2818 -112.0478 -12.5226 4.9645 5.7265

JOB |

Energies

Energy Value Units
SCF Done: -811.788133314 Eh
Zero-point correction 0.374362 Eh
Thermal correction to Energy 0.391336 Eh
Thermal correction to Enthalpy 0.392280 Eh
Thermal correction to Gibbs Free Energy 0.332672 Eh
Sum of electronic and zero-point Energies -811.413771 Eh
Sum of electronic and thermal Energies -811.396798 Eh
Sum of electronic and thermal Enthalpies -811.395853 Eh
Sum of electronic and thermal Free Energies -811.455461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5194 0.1035 -0.3071 2.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9057 -112.2818 -112.0478 -12.5226 4.9645 5.7265

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