GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494642
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: -811.789366975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6994 0.0493 2.5904 3.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1051 -94.5428 -114.4359 7.4041 -10.8310 -7.1722

JOB |

Energies

Energy Value Units
SCF Done: -811.789366975 Eh
Zero-point correction 0.374167 Eh
Thermal correction to Energy 0.391040 Eh
Thermal correction to Enthalpy 0.391984 Eh
Thermal correction to Gibbs Free Energy 0.332618 Eh
Sum of electronic and zero-point Energies -811.415200 Eh
Sum of electronic and thermal Energies -811.398327 Eh
Sum of electronic and thermal Enthalpies -811.397382 Eh
Sum of electronic and thermal Free Energies -811.456749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6994 0.0493 2.5904 3.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1051 -94.5428 -114.4359 7.4041 -10.8310 -7.1722

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