GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494618
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: -811.791745476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 6.1439 -0.4567 6.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4270 -123.0014 -107.4559 3.2621 -3.3570 -4.7130

JOB |

Energies

Energy Value Units
SCF Done: -811.791745476 Eh
Zero-point correction 0.374587 Eh
Thermal correction to Energy 0.391305 Eh
Thermal correction to Enthalpy 0.392249 Eh
Thermal correction to Gibbs Free Energy 0.333343 Eh
Sum of electronic and zero-point Energies -811.417159 Eh
Sum of electronic and thermal Energies -811.400441 Eh
Sum of electronic and thermal Enthalpies -811.399496 Eh
Sum of electronic and thermal Free Energies -811.458403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 6.1439 -0.4567 6.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4270 -123.0014 -107.4559 3.2621 -3.3570 -4.7130

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