GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494636
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: -811.788176603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4398 0.7981 1.4583 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8461 -101.6639 -117.6224 4.4176 2.2553 -1.2711

JOB |

Energies

Energy Value Units
SCF Done: -811.788176603 Eh
Zero-point correction 0.373595 Eh
Thermal correction to Energy 0.390903 Eh
Thermal correction to Enthalpy 0.391847 Eh
Thermal correction to Gibbs Free Energy 0.331709 Eh
Sum of electronic and zero-point Energies -811.414581 Eh
Sum of electronic and thermal Energies -811.397274 Eh
Sum of electronic and thermal Enthalpies -811.396330 Eh
Sum of electronic and thermal Free Energies -811.456468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4398 0.7981 1.4583 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8461 -101.6639 -117.6224 4.4176 2.2553 -1.2711

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