GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494614
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: -811.792769848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7318 4.2271 1.4127 5.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4824 -126.0828 -106.0214 -4.6270 5.3092 -3.6425

JOB |

Energies

Energy Value Units
SCF Done: -811.792769848 Eh
Zero-point correction 0.374627 Eh
Thermal correction to Energy 0.391323 Eh
Thermal correction to Enthalpy 0.392267 Eh
Thermal correction to Gibbs Free Energy 0.333443 Eh
Sum of electronic and zero-point Energies -811.418143 Eh
Sum of electronic and thermal Energies -811.401447 Eh
Sum of electronic and thermal Enthalpies -811.400503 Eh
Sum of electronic and thermal Free Energies -811.459326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7318 4.2271 1.4127 5.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4824 -126.0828 -106.0214 -4.6270 5.3092 -3.6425

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