GENERAL INFO

Title: /Optimization_Product_Structures Compound_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494605
Program: Gaussian 16 AS64L-G16RevC.01
Author: Ross, Alicia
Formula: C15H24O3
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -811.039601421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 0.7052 1.1601 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1883 -100.3228 -114.9492 4.6689 2.1124 -1.5607

JOB |

Energies

Energy Value Units
SCF Done: -811.039601421 Eh
Zero-point correction 0.374064 Eh
Thermal correction to Energy 0.391609 Eh
Thermal correction to Enthalpy 0.392553 Eh
Thermal correction to Gibbs Free Energy 0.331688 Eh
Sum of electronic and zero-point Energies -810.665538 Eh
Sum of electronic and thermal Energies -810.647992 Eh
Sum of electronic and thermal Enthalpies -810.647048 Eh
Sum of electronic and thermal Free Energies -810.707914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 0.7052 1.1601 3.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1884 -100.3228 -114.9492 4.6689 2.1123 -1.5607

JOB |

Energies

Energy Value Units
SCF Done: -811.039601421 Eh

Energy Value Units
HF -811.0396014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 0.7052 1.1601 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1883 -100.3228 -114.9492 4.6689 2.1123 -1.5607

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