GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494617
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: -811.791566689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8584 4.4847 2.9998 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8163 -120.9503 -114.6984 9.3731 4.4892 -4.0939

JOB |

Energies

Energy Value Units
SCF Done: -811.791566689 Eh
Zero-point correction 0.374153 Eh
Thermal correction to Energy 0.391010 Eh
Thermal correction to Enthalpy 0.391955 Eh
Thermal correction to Gibbs Free Energy 0.332681 Eh
Sum of electronic and zero-point Energies -811.417414 Eh
Sum of electronic and thermal Energies -811.400556 Eh
Sum of electronic and thermal Enthalpies -811.399612 Eh
Sum of electronic and thermal Free Energies -811.458885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8584 4.4847 2.9998 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8163 -120.9504 -114.6984 9.3731 4.4892 -4.0939

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