GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494621
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: -811.790309208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9370 4.9481 0.7130 5.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7309 -121.0582 -112.1725 9.5546 -3.9375 -4.3753

JOB |

Energies

Energy Value Units
SCF Done: -811.790309208 Eh
Zero-point correction 0.374220 Eh
Thermal correction to Energy 0.391064 Eh
Thermal correction to Enthalpy 0.392008 Eh
Thermal correction to Gibbs Free Energy 0.332759 Eh
Sum of electronic and zero-point Energies -811.416090 Eh
Sum of electronic and thermal Energies -811.399245 Eh
Sum of electronic and thermal Enthalpies -811.398301 Eh
Sum of electronic and thermal Free Energies -811.457550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9370 4.9481 0.7130 5.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7309 -121.0582 -112.1725 9.5546 -3.9375 -4.3753

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